2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide

C12H13ClN4O2 — CID 46262752

IUPAC2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO
InChIInChI=1S/C12H13ClN4O2/c1-2-14-12(19)11-10(7-18)15-17(16-11)9-5-3-8(13)4-6-9/h3-6,18H,2,7H2,1H3,(H,14,19)
InChIKeyPEFVQBDRMLAFFB-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.16
Rot. Bonds4

About 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide

2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide (PubChem CID 46262752) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide
PubChem CID46262752
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO
InChIInChI=1S/C12H13ClN4O2/c1-2-14-12(19)11-10(7-18)15-17(16-11)9-5-3-8(13)4-6-9/h3-6,18H,2,7H2,1H3,(H,14,19)
InChIKeyPEFVQBDRMLAFFB-UHFFFAOYSA-N
XLogP1.16
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide
CID 23608027
2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide
CID 23608045
2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 92717279
2-(4-ethylphenyl)-5-(hydroxymethyl)-N-(2-methylpropyl)triazole-4-carboxamide
CID 23608131
2-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide
CID 23608090
N-(3-ethoxypropyl)-2-(4-ethylphenyl)-5-(hydroxymethyl)triazole-4-carboxamide
CID 23608156
N-cyclopentyl-2-(4-ethoxyphenyl)-5-(hydroxymethyl)triazole-4-carboxamide
CID 23608122
5-(hydroxymethyl)-2-(4-methylphenyl)-N-(1-phenylethyl)triazole-4-carboxamide
CID 23608005
N-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-phenyltriazole-4-carboxamide
CID 23607974
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
2-(4-ethylphenyl)-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide
CID 23608154
1-benzyl-3-(4-chlorophenyl)-N-ethylpyrazole-4-carboxamide
CID 56827699

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide (CID 46262752) is 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide is CCNC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO.
What is the InChIKey of 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide?
The InChIKey is PEFVQBDRMLAFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-14-12(19)11-10(7-18)15-17(16-11)9-5-3-8(13)4-6-9/h3-6,18H,2,7H2,1H3,(H,14,19).
What are the key properties of 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide?
2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide has a molecular weight of 280.72 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide is sourced from PubChem (CID 46262752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).