Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

I4S : Summary

Code

I4S

One-letter code

X

Molecule name

3,6-dimethyl-2~{H}-1,2,4-triazin-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,6-dimethyl-2~{H}-1,2,4-triazin-5-one

Formula

C5 H7 N3 O

Formal charge

0

Molecular weight

125.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=NC(=O)C(=NN1)C
SMILES OpenEye OEToolkits 2.0.7 CC1=NNC(=NC1=O)C
Canonical SMILES CACTVS 3.385 CC1=NC(=O)C(=NN1)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=NNC(=NC1=O)C

IUPAC InChI

InChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9)

IUPAC InChI key

WZMOVTWDPULYIG-UHFFFAOYSA-N
I4S

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-11

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned