Chemical Components in the PDB

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C9H : Summary

Code

C9H

One-letter code

X

Molecule name

5-(pentylsulfanyl)-1H-1,2,4-triazole

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(pentylsulfanyl)-1H-1,2,4-triazole
OpenEye OEToolkits 1.7.6 5-pentylsulfanyl-1H-1,2,4-triazole

Formula

C7 H13 N3 S

Formal charge

0

Molecular weight

171.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S(c1ncnn1)CCCCC
SMILES CACTVS 3.370 CCCCCSc1[nH]ncn1
SMILES OpenEye OEToolkits 1.7.6 CCCCCSc1[nH]ncn1
Canonical SMILES CACTVS 3.370 CCCCCSc1[nH]ncn1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCSc1[nH]ncn1

IUPAC InChI

InChI=1S/C7H13N3S/c1-2-3-4-5-11-7-8-6-9-10-7/h6H,2-5H2,1H3,(H,8,9,10)

IUPAC InChI key

YDSWCAZMHZEBFW-UHFFFAOYSA-N
C9H

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-02

Last modified at

2012-11-23

Status

Released

Obsoleted

Not Assigned