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

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Related Compounds

3-(4-bromophenyl)-6-(2-oxopropyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476126
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propylacetamide
CID 7476354
3-(3-chloro-4-methylphenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 40865322
N-(3-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476442
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
CID 7476445
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methyl-N-phenylacetamide
CID 7200042
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7475997
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869538
N-tert-butyl-2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7476000
2-[3-(3,4-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7476396
6-(3-methylbut-2-enyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 154780771
3-(3-chlorophenyl)-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869665

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).