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

C10H9ClN4O2 — CID 136832010

IUPACN-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H9ClN4O2/c11-7-4-2-1-3-6(7)5-12-9(16)8-13-10(17)15-14-8/h1-4H,5H2,(H,12,16)(H2,13,14,15,17)
InChIKeyJNFHYRORBUXHMM-UHFFFAOYSA-N
MW252.66 g/mol
LogP0.68
Rot. Bonds3

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

N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 136832010) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID136832010
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC NameN-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H9ClN4O2/c11-7-4-2-1-3-6(7)5-12-9(16)8-13-10(17)15-14-8/h1-4H,5H2,(H,12,16)(H2,13,14,15,17)
InChIKeyJNFHYRORBUXHMM-UHFFFAOYSA-N
XLogP0.68
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 110698237
N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 1405254
N-[(2-chlorophenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 110600760
N-[(2-chlorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 17471917
N-[(2-chlorophenyl)methyl]-1H-imidazole-5-carboxamide
CID 110684269
N-[(2-chlorophenyl)methyl]-4-methyl-2-oxo-1H-quinoline-3-carboxamide
CID 24939142
N-[(2-chlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 110851434
N-[(2-chlorophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 2679601
N-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46857010
N-[(2-chlorophenyl)methyl]-1H-indazole-3-carboxamide;N-[(4-methylphenyl)methyl]-1H-indazole-3-carboxamide
CID 69079053
3-[(2-chlorophenyl)methylamino]-1H-pyridazin-6-one
CID 121205953
2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid
CID 134114216

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 136832010) is N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is O=C(NCc1ccccc1Cl)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is JNFHYRORBUXHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-7-4-2-1-3-6(7)5-12-9(16)8-13-10(17)15-14-8/h1-4H,5H2,(H,12,16)(H2,13,14,15,17).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 252.66 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136832010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).