3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C12H9ClN4O — CID 135496469

IUPAC3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(-c3ccc(Cl)cc3)n12
InChIInChI=1S/C12H9ClN4O/c1-7-6-10(18)14-12-16-15-11(17(7)12)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,16,18)
InChIKeyJAPCZXTUIQLADH-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.05
Rot. Bonds1

About 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135496469) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135496469
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(-c3ccc(Cl)cc3)n12
InChIInChI=1S/C12H9ClN4O/c1-7-6-10(18)14-12-16-15-11(17(7)12)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,16,18)
InChIKeyJAPCZXTUIQLADH-UHFFFAOYSA-N
XLogP2.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 135400063
N-[2-(4-chlorophenyl)-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135400147
3-(4-Bromophenyl)-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7-ol
CID 135516978
1H-1,2,4-Triazole, 1-acetyl-3-(p-chlorophenyl)-5-methyl-
CID 3050487
2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 127034141
N-[2-(4-chlorophenyl)-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentanamide
CID 135448486
6-(4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)phenyl)pyrimidin-4-ol
CID 136000590
3-(4-chlorophenyl)-1-propionyl-1H-1,2,4-triazol-5-ylamine
CID 828610
1-[5-(Benzylamino)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 4057982
1-[3-(4-Chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]propan-1-one
CID 12933339
1-[3-(4-Chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone
CID 12933338
(E)-3-(4-chlorophenyl)-N-(5-phenyl-4H-1,2,4-triazol-3-yl)prop-2-enamide
CID 57392196

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135496469) is 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nnc(-c3ccc(Cl)cc3)n12.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is JAPCZXTUIQLADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-7-6-10(18)14-12-16-15-11(17(7)12)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,16,18).
What are the key properties of 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 260.68 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135496469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).