N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C13H12ClN5O2 — CID 3160981

IUPACN-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1Cl
InChIInChI=1S/C13H12ClN5O2/c1-7-2-3-8(4-9(7)14)17-12(21)10-5-11(20)18-13-15-6-16-19(10)13/h2-4,6,10H,5H2,1H3,(H,17,21)(H,15,16,18,20)
InChIKeyRRMVILXIAFTWKG-UHFFFAOYSA-N
MW305.73 g/mol
LogP1.76
Rot. Bonds2

About N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 3160981) has the molecular formula C13H12ClN5O2 and a molecular weight of 305.73 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID3160981
Molecular FormulaC13H12ClN5O2
Molecular Weight305.73 g/mol
Exact Mass305.07
IUPAC NameN-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1Cl
InChIInChI=1S/C13H12ClN5O2/c1-7-2-3-8(4-9(7)14)17-12(21)10-5-11(20)18-13-15-6-16-19(10)13/h2-4,6,10H,5H2,1H3,(H,17,21)(H,15,16,18,20)
InChIKeyRRMVILXIAFTWKG-UHFFFAOYSA-N
XLogP1.76
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 3160981) is N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is Cc1ccc(NC(=O)C2CC(=O)Nc3ncnn32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is RRMVILXIAFTWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2/c1-7-2-3-8(4-9(7)14)17-12(21)10-5-11(20)18-13-15-6-16-19(10)13/h2-4,6,10H,5H2,1H3,(H,17,21)(H,15,16,18,20).
What are the key properties of N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 305.73 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 3160981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).