Ganetespib

CAT: 0127-BUP15462-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP15462-03Size:25 mg

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CAS Number

888216-25-9

Synonyms

STA-9090

Purity

=95%

Smiles

CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O

Chemical Information

Ganetespib

Ganetespib is a member of triazoles and a ring assembly.

CAS Number	888216-25-9
PubChem CID	135564985
IUPAC Name	3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
Molecular Formula	C20H20N4O3
Molecular Weight	364.4
XLogP	3.1
Topological Polar Surface Area	90.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	610

SMILES

CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)O)O

InChI

InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)

InChIKey

RVAQIUULWULRNW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 888216-25-9

CID: 135564985

Formula: C20H20N4O3

MW: 364.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	364.4
XLogP3	3.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	364.15354051
Monoisotopic Mass	364.15354051
Topological Polar Surface Area	90.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	610
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