ISDA: 9QP6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I80

IUPAC Name: (2~{S})-2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2c[nH]nn2)c2cc[nH]c2n1

InChI: InChI=1S/C9H7N5/c1-3-10-9-7(2-4-11-9)6(1)8-5-12-14-13-8/h1-5H,(H,10,11)(H,12,13,14)

InChI Key: ZXSVCTQFXUBICI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H12 Cl N5 O

Molecular weight: 277.710

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H12ClN5O/c1-7(6-19)18-5-10(16-17-18)11-8-2-3-14-12(8)15-4-9(11)13/h2-5,7,19H,6H2,1H3,(H,14,15)/t7-/m0/s1
InChIKey	InChI	1.06	VEBUFUGPOQCNLA-ZETCQYMHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES	CACTVS	3.385	C[CH](CO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CO)n1cc(nn1)c2c3cc[nH]c3ncc2Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(CO)n1cc(nn1)c2c3cc[nH]c3ncc2Cl