N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide

C10H9ClN4O — CID 2976151

IUPACN-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C10H9ClN4O/c11-8-3-1-7(2-4-8)5-12-10(16)9-13-6-14-15-9/h1-4,6H,5H2,(H,12,16)(H,13,14,15)
InChIKeyVKXAVGLOVYSXOH-UHFFFAOYSA-N
MW236.66 g/mol
LogP1.39
Rot. Bonds3

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

N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 2976151) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID2976151
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC NameN-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C10H9ClN4O/c11-8-3-1-7(2-4-8)5-12-10(16)9-13-6-14-15-9/h1-4,6H,5H2,(H,12,16)(H,13,14,15)
InChIKeyVKXAVGLOVYSXOH-UHFFFAOYSA-N
XLogP1.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-Ethylphenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 590730
N-(2-phenylethyl)-1H-1,2,4-triazole-3-carboxamide
CID 1378149
N-Benzyl-1H-1,2,4-triazole-3-carboxamide
CID 1072357
N-(4-chlorobenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 2526628
N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 586663
2-acetamido-N-benzyl-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 14978582
(4-benzylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 589634
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-cyano-1,2,4-triazol-1-yl)-N-methylacetamide
CID 25961824
N-[1-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45871441
1-[(2,4-Dichlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 51084719
N-[(4-phenylphenyl)methyl]-1H-1,2,4-triazole-5-carboxamide
CID 118705753
Cambridge id 6843337
CID 3148080

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide (CID 2976151) is N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide is O=C(NCc1ccc(Cl)cc1)c1ncn[nH]1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VKXAVGLOVYSXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c11-8-3-1-7(2-4-8)5-12-10(16)9-13-6-14-15-9/h1-4,6H,5H2,(H,12,16)(H,13,14,15).
What are the key properties of N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide?
N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 236.66 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 2976151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).