3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one

C14H12ClN5O2 — CID 7476611

IUPAC3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCC(=O)Cn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O
InChIInChI=1S/C14H12ClN5O2/c1-8-3-4-10(5-11(8)15)20-13-12(17-18-20)14(22)19(7-16-13)6-9(2)21/h3-5,7H,6H2,1-2H3
InChIKeyKZEBZJYVFDEQHV-UHFFFAOYSA-N
MW317.74 g/mol
LogP1.53
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one

3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7476611) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7476611
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCC(=O)Cn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O
InChIInChI=1S/C14H12ClN5O2/c1-8-3-4-10(5-11(8)15)20-13-12(17-18-20)14(22)19(7-16-13)6-9(2)21/h3-5,7H,6H2,1-2H3
InChIKeyKZEBZJYVFDEQHV-UHFFFAOYSA-N
XLogP1.53
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one (CID 7476611) is 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one is CC(=O)Cn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KZEBZJYVFDEQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-8-3-4-10(5-11(8)15)20-13-12(17-18-20)14(22)19(7-16-13)6-9(2)21/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one?
3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 317.74 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7476611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).