2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

C15H13ClN4O3 — CID 53214310

IUPAC2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)n2nc(-c3ccc(Cl)cc3)nc2n1C
InChIInChI=1S/C15H13ClN4O3/c1-8-11(7-12(21)22)14(23)20-15(19(8)2)17-13(18-20)9-3-5-10(16)6-4-9/h3-6H,7H2,1-2H3,(H,21,22)
InChIKeyZPOGBZNFGPHZMF-UHFFFAOYSA-N
MW332.75 g/mol
LogP1.68
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 53214310) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
PubChem CID53214310
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Name2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)n2nc(-c3ccc(Cl)cc3)nc2n1C
InChIInChI=1S/C15H13ClN4O3/c1-8-11(7-12(21)22)14(23)20-15(19(8)2)17-13(18-20)9-3-5-10(16)6-4-9/h3-6H,7H2,1-2H3,(H,21,22)
InChIKeyZPOGBZNFGPHZMF-UHFFFAOYSA-N
XLogP1.68
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 53214310) is 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is Cc1c(CC(=O)O)c(=O)n2nc(-c3ccc(Cl)cc3)nc2n1C.
What is the InChIKey of 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The InChIKey is ZPOGBZNFGPHZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-8-11(7-12(21)22)14(23)20-15(19(8)2)17-13(18-20)9-3-5-10(16)6-4-9/h3-6H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 332.75 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 53214310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).