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

C14H12ClN5O — CID 7200063

IUPAC3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O
InChIInChI=1S/C14H12ClN5O/c1-3-6-19-8-16-13-12(14(19)21)17-18-20(13)10-5-4-9(2)11(15)7-10/h3-5,7-8H,1,6H2,2H3
InChIKeyGPXYLTXGBMAKRD-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.13
Rot. Bonds3

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

3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 7200063) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID7200063
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O
InChIInChI=1S/C14H12ClN5O/c1-3-6-19-8-16-13-12(14(19)21)17-18-20(13)10-5-4-9(2)11(15)7-10/h3-5,7-8H,1,6H2,2H3
InChIKeyGPXYLTXGBMAKRD-UHFFFAOYSA-N
XLogP2.13
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[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-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one (CID 7200063) is 3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one is C=CCn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GPXYLTXGBMAKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-3-6-19-8-16-13-12(14(19)21)17-18-20(13)10-5-4-9(2)11(15)7-10/h3-5,7-8H,1,6H2,2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 301.74 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7200063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).