5-LOX inhibitor

CAT: 0127-BUP15557-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP15557-01Size:5 mg

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CAS Number

106461-41-0

Synonyms

1- (sec-Butyl) -4- (4- (4- (4-hydroxyphenyl) piperazin-1-yl) phenyl) -1H-1,2,4-triazol-5 (4H) -one

Purity

=98%

Smiles

CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(O)cc2)c1=O

Chemical Information

2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one

CAS Number	106461-41-0
PubChem CID	4445081
IUPAC Name	2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Molecular Formula	C22H27N5O2
Molecular Weight	393.5
XLogP	3.8
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	29
Formal Charge	0
Complexity	576

SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O

InChI

InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3

InChIKey

FFAQILVGBAELHN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 106461-41-0

CID: 4445081

Formula: C22H27N5O2

MW: 393.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	393.5
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	393.21647512
Monoisotopic Mass	393.21647512
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	576
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	1
Compound Is Canonicalized	Yes