Chemical Components in the PDB

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TRI : Summary

Code

TRI

One-letter code

X

Molecule name

1,2,4-TRIAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 4H-1,2,4-triazole
OpenEye OEToolkits 1.5.0 4H-1,2,4-triazole

Formula

C2 H3 N3

Formal charge

0

Molecular weight

69.065 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1ncnc1
SMILES CACTVS 3.341 [nH]1cnnc1
SMILES OpenEye OEToolkits 1.5.0 c1[nH]cnn1
Canonical SMILES CACTVS 3.341 [nH]1cnnc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH]cnn1

IUPAC InChI

InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

IUPAC InChI key

NSPMIYGKQJPBQR-UHFFFAOYSA-N
TRI

wwPDB Information

Atom count

8 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned