N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide

C13H13N5O2 — CID 4976593

IUPACN-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)Nc3nncn32)cc1
InChIInChI=1S/C13H13N5O2/c1-8-2-4-9(5-3-8)15-12(20)10-6-11(19)16-13-17-14-7-18(10)13/h2-5,7,10H,6H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyKSYPNTQQWJUKCB-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.11
Rot. Bonds2

About N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide

N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide (PubChem CID 4976593) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide
PubChem CID4976593
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC NameN-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)Nc3nncn32)cc1
InChIInChI=1S/C13H13N5O2/c1-8-2-4-9(5-3-8)15-12(20)10-6-11(19)16-13-17-14-7-18(10)13/h2-5,7,10H,6H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyKSYPNTQQWJUKCB-UHFFFAOYSA-N
XLogP1.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide (CID 4976593) is N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)C2CC(=O)Nc3nncn32)cc1.
What is the InChIKey of N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide?
The InChIKey is KSYPNTQQWJUKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-8-2-4-9(5-3-8)15-12(20)10-6-11(19)16-13-17-14-7-18(10)13/h2-5,7,10H,6H2,1H3,(H,15,20)(H,16,17,19).
What are the key properties of N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide?
N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide has a molecular weight of 271.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-7-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 4976593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).