2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide

C16H17N5O2 — CID 135520923

IUPAC2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide
SMILESCc1ccc(-c2nc3[nH]c(=O)cc(NC(=O)C(C)C)n3n2)cc1
InChIInChI=1S/C16H17N5O2/c1-9(2)15(23)17-12-8-13(22)18-16-19-14(20-21(12)16)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,23)(H,18,19,20,22)
InChIKeyKGNVROXURNPSTG-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.99
Rot. Bonds3

About 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide

2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide (PubChem CID 135520923) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide
PubChem CID135520923
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide
SMILESCc1ccc(-c2nc3[nH]c(=O)cc(NC(=O)C(C)C)n3n2)cc1
InChIInChI=1S/C16H17N5O2/c1-9(2)15(23)17-12-8-13(22)18-16-19-14(20-21(12)16)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,23)(H,18,19,20,22)
InChIKeyKGNVROXURNPSTG-UHFFFAOYSA-N
XLogP1.99
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-benzyl-3-phenyl-1-propionyl-1H-1,2,4-triazol-5-amine
CID 970657
N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 4247733
N-(3-phenyl-1H-1,2,4-triazol-5-yl)propanamide
CID 32460731
1-[5-[(4-Fluorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]ethanone
CID 2973030
N-(5-Phenyl-1H-1,2,4-triazol-3-yl)butanamide
CID 20974734
1-[3-(4-Methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone
CID 24764397
N-cyclohexyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 127034413
N-cycloheptyl-2-(4-methylphenyl)-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 127034414
N-[2-(4-chlorophenyl)-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentanamide
CID 135448486
N-[5-hydroxy-2-(3-methylphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanamide
CID 135448581
N-(5-hydroxy-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-methylbutanamide
CID 135472128

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide?
The IUPAC name of 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide (CID 135520923) is 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide?
The canonical SMILES for 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide is Cc1ccc(-c2nc3[nH]c(=O)cc(NC(=O)C(C)C)n3n2)cc1.
What is the InChIKey of 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide?
The InChIKey is KGNVROXURNPSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-9(2)15(23)17-12-8-13(22)18-16-19-14(20-21(12)16)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,23)(H,18,19,20,22).
What are the key properties of 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide?
2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide has a molecular weight of 311.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide is sourced from PubChem (CID 135520923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).