2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H11ClN4O — CID 2039206

IUPAC2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccc(Cl)cc3)[nH]n2c(=O)c1C
InChIInChI=1S/C13H11ClN4O/c1-7-8(2)15-13-16-11(17-18(13)12(7)19)9-3-5-10(14)6-4-9/h3-6H,1-2H3,(H,15,16,17)
InChIKeyAVCJIIRRTHZSQM-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.35
Rot. Bonds1

About 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 2039206) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID2039206
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccc(Cl)cc3)[nH]n2c(=O)c1C
InChIInChI=1S/C13H11ClN4O/c1-7-8(2)15-13-16-11(17-18(13)12(7)19)9-3-5-10(14)6-4-9/h3-6H,1-2H3,(H,15,16,17)
InChIKeyAVCJIIRRTHZSQM-UHFFFAOYSA-N
XLogP2.35
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 2039206) is 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(-c3ccc(Cl)cc3)[nH]n2c(=O)c1C.
What is the InChIKey of 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AVCJIIRRTHZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-7-8(2)15-13-16-11(17-18(13)12(7)19)9-3-5-10(14)6-4-9/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 274.71 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2039206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).