Itraconazole Impurity 62

CAT: 1299-RM-I222062-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I222062-01Size:10 mg

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CAS Number

2570971-58-1

Synonyms

4- (4-aminophenyl) -2- (sec-butyl) -2,4-dihydro-3H-1,2,4-triazol-3-one

Molecular Formula

C12H16N4O

Molecular Weight

232.29

Target Alternative Name

Itraconazole

Product Name Synonym

4- (4-aminophenyl) -2- (sec-butyl) -2,4-dihydro-3H-1,2,4-triazol-3-one

Chemical Information

4-(4-Aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one;hydrochloride

CAS Number	2570971-58-1
PubChem CID	70169679
IUPAC Name	4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one;hydrochloride
Molecular Formula	C12H17ClN4O
Molecular Weight	268.74
Topological Polar Surface Area	61.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	310

SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N.Cl

InChI

InChI=1S/C12H16N4O.ClH/c1-3-9(2)16-12(17)15(8-14-16)11-6-4-10(13)5-7-11;/h4-9H,3,13H2,1-2H3;1H

InChIKey

MSJRQHKLVISGTQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2570971-58-1

CID: 70169679

Formula: C12H17ClN4O

MW: 268.74

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	268.74
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	268.1090889
Monoisotopic Mass	268.1090889
Topological Polar Surface Area	61.9 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	310
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
RM-I222043-01	Itraconazole Impurity 43
RM-I222050-01	Itraconazole Impurity 50
RM-I222063-01	Itraconazole Impurity 63
RM-I222054-01	Itraconazole Impurity 54
RM-I222039-01	Itraconazole Impurity 39
RM-I222036-01	Itraconazole Impurity 36
RM-I032611-01	Itraconazole Dioxolonyl Impurity
RM-I222073-01	Itraconazole Impurity 73
RM-I222072-01	Itraconazole Impurity 72
RM-I222069-01	Itraconazole Impurity 69

Catalog	Name
452799-01	Itraconazole Imidazolium Impurity
AR-I02009-01	Itraconazole Impurity 17
AR-I01983-01	Itraconazole Impurity 14
AR-I04205-01	Itraconazole Impurity 29
AR-I04204-01	Itraconazole Impurity 28
TRC-I937515-25MG	Itraconazole Didioxolonyl Impurity
AR-I01979-01	Itraconazole Impurity G
AR-I02003-01	Itraconazole Impurity 10
AR-I02006-01	Itraconazole Impurity 13
AR-I02013-01	Itraconazole Impurity 21