ItraconazoleÂ Hydroxy Propyltriazolone Impurity

CAT: 1596-AR-I04198-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I04198-01Size:10 Units

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CAS Number

79538-91-3

Synonyms

4- (4- (4- (4-Hydroxyphenyl) piperazin-1-yl) phenyl) -2-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Molecular Formula

C21H25N5O2

Molecular Weight

379.46

API Name

Itraconazole

Chemical Information

Itraconazole Hydroxy Propyltriazolone Impurity

CAS Number	79538-91-3
PubChem CID	13368252
IUPAC Name	4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one
Molecular Formula	C21H25N5O2
Molecular Weight	379.5
XLogP	3.4
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	547

SMILES

CCCN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H25N5O2/c1-2-11-26-21(28)25(16-22-26)19-5-3-17(4-6-19)23-12-14-24(15-13-23)18-7-9-20(27)10-8-18/h3-10,16,27H,2,11-15H2,1H3

InChIKey

OOBTYNJLRSEHAT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 79538-91-3

CID: 13368252

Formula: C21H25N5O2

MW: 379.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	379.5
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	379.20082506
Monoisotopic Mass	379.20082506
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	547
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-I04208-01	ItraconazoleÂ Hydroxy Isopropyltriazolone Impurity
AR-I04209-01	ItraconazoleÂ Hydroxy Butyltriazolone Impurity
AR-I04207-01	ItraconazoleÂ Methoxy Triazolone Impurity
AR-I04199-01	ItraconazoleÂ Methoxy Amino Impurity
AR-D05848-01	Dapagliflozin Hydroxy Impurity
AR-A04917-01	Alogliptin Hydroxy Impurity
AR-V01189-01	Vardenafil Hydroxy Impurity
AR-T05673-01	Trametinib Hydroxy Impurity
AR-P03113-01	Propiverine Hydroxy Impurity
AR-P03192-01	Prucalopride Hydroxy Impurity

Catalog	Name
RM-I032620-01	Itraconazole Hydroxy Propyltriazolone Impurity
RM-I032616-01	Itraconazole Methoxy Propyltriazolone Impurity
CS-O-36538	Vildagliptin hydroxy Impurity
IR181638-01	Ritonavir hydroxy impurity
CS-O-44951	Trametinib Hydroxy impurity
CS-EO-02225	Tofacitinib Hydroxy Impurity
469398	α-Hydroxy Trimethoprim (Impurity)
HIB72051-01	Elagolix hydroxy impurity
CS-O-40057	Tipiracil Hydroxy Impurity
CS-O-52718	Ticagrelor Hydroxy impurity