ISDA: 7B89

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: T1Z

IUPAC Name: [1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2ccnn2)cc1

InChI: InChI=1S/C8H7N3/c1-2-4-8(5-3-1)11-7-6-9-10-11/h1-7H

InChI Key: KINVSCCCUSCXTA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H7 Cl2 N3 O

Molecular weight: 244.077

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C9H7Cl2N3O/c10-8-2-1-7(3-9(8)11)14-4-6(5-15)12-13-14/h1-4,15H,5H2
InChIKey	InChI	1.03	DMIRTDWEKUNBDX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1cn(nn1)c2ccc(Cl)c(Cl)c2
SMILES	CACTVS	3.385	OCc1cn(nn1)c2ccc(Cl)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1n2cc(nn2)CO)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1n2cc(nn2)CO)Cl)Cl

Chemical Database Mapping