Chemical Components in the PDB

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3TR : Summary

Code

3TR

One-letter code

X

Molecule name

3-AMINO-1,2,4-TRIAZOLE

Synonyms

AMITROLE

Systematic names

ProgramVersionName
ACDLabs 10.04 1H-1,2,4-triazol-3-amine
OpenEye OEToolkits 1.5.0 1H-1,2,4-triazol-3-amine

Formula

C2 H4 N4

Formal charge

0

Molecular weight

84.08 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(nnc1)N
SMILES CACTVS 3.341 Nc1n[nH]cn1
SMILES OpenEye OEToolkits 1.5.0 c1[nH]nc(n1)N
Canonical SMILES CACTVS 3.341 Nc1n[nH]cn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1[nH]nc(n1)N

IUPAC InChI

InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

IUPAC InChI key

KLSJWNVTNUYHDU-UHFFFAOYSA-N
3TR

wwPDB Information

Atom count

10 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-09

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned