Chemical Components in the PDB

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T07 : Summary

Code

T07

One-letter code

X

Molecule name

5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine

Systematic names

ProgramVersionName
ACDLabs 11.02 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
OpenEye OEToolkits 1.6.1 5-[(2,4-dichlorophenyl)methylsulfanyl]-4H-1,2,4-triazol-3-amine

Formula

C9 H8 Cl2 N4 S

Formal charge

0

Molecular weight

275.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Clc1ccc(c(Cl)c1)CSc2nnc(N)n2
SMILES CACTVS 3.352 Nc1[nH]c(SCc2ccc(Cl)cc2Cl)nn1
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)Cl)CSc2[nH]c(nn2)N
Canonical SMILES CACTVS 3.352 Nc1[nH]c(SCc2ccc(Cl)cc2Cl)nn1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Cl)Cl)CSc2[nH]c(nn2)N

IUPAC InChI

InChI=1S/C9H8Cl2N4S/c10-6-2-1-5(7(11)3-6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15)

IUPAC InChI key

ZOVIHJUPKVOGKF-UHFFFAOYSA-N
T07

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned