1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide

C12H14N4O2 — CID 136849749

IUPAC1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1CNC(=O)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C12H14N4O2/c1-8-5-3-4-6-9(8)7-13-11(17)10-14-12(18)16(2)15-10/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15,18)
InChIKeyLXYKAQOZJWZNRY-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.35
Rot. Bonds3

About 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide

1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide (PubChem CID 136849749) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide
PubChem CID136849749
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1CNC(=O)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C12H14N4O2/c1-8-5-3-4-6-9(8)7-13-11(17)10-14-12(18)16(2)15-10/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15,18)
InChIKeyLXYKAQOZJWZNRY-UHFFFAOYSA-N
XLogP0.35
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 136849754
1-methyl-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxamide
CID 156585216
N-[(2-methylphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 31251595
N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 136849781
N-[(1,5-dimethylindazol-3-yl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 157017185
1-benzyl-N-[(2-methylphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 39730942
N-iodo-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 142158032
N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 47233638
1-N,3-N-bis[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054196
5-methyl-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 27839113
2-methyl-N-[(2-methylphenyl)methyl]-1H-pyrrole-3-carboxamide
CID 110695685
4,6-dimethyl-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 110850738

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide (CID 136849749) is 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide is Cc1ccccc1CNC(=O)c1nn(C)c(=O)[nH]1.
What is the InChIKey of 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is LXYKAQOZJWZNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-5-3-4-6-9(8)7-13-11(17)10-14-12(18)16(2)15-10/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15,18).
What are the key properties of 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide?
1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136849749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).