Chemical Components in the PDB

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64Q : Summary

Code

64Q

One-letter code

X

Molecule name

7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-methyl-N-(2-methylphenyl)[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
OpenEye OEToolkits 2.0.4 7-methyl-~{N}-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine

Formula

C13 H13 N5

Formal charge

0

Molecular weight

239.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(c(Nc1cc(C)nc2n1cnn2)ccc3)C
SMILES CACTVS 3.385 Cc1cc(Nc2ccccc2C)n3cnnc3n1
SMILES OpenEye OEToolkits 2.0.4 Cc1ccccc1Nc2cc(nc3n2cnn3)C
Canonical SMILES CACTVS 3.385 Cc1cc(Nc2ccccc2C)n3cnnc3n1
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1ccccc1Nc2cc(nc3n2cnn3)C

IUPAC InChI

InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)16-12-7-10(2)15-13-17-14-8-18(12)13/h3-8,16H,1-2H3

IUPAC InChI key

PKRDHUFEVOSQIB-UHFFFAOYSA-N
64Q

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-26

Last modified at

2017-01-20

Status

Released

Obsoleted

Not Assigned