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

C12H13ClN4O3 — CID 23608027

IUPAC2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide
SMILESO=C(NCCO)c1nn(-c2ccc(Cl)cc2)nc1CO
InChIInChI=1S/C12H13ClN4O3/c13-8-1-3-9(4-2-8)17-15-10(7-19)11(16-17)12(20)14-5-6-18/h1-4,18-19H,5-7H2,(H,14,20)
InChIKeyKPWIHRDPOLXURP-UHFFFAOYSA-N
MW296.71 g/mol
LogP0.14
Rot. Bonds5

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

2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide (PubChem CID 23608027) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide
PubChem CID23608027
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide
SMILESO=C(NCCO)c1nn(-c2ccc(Cl)cc2)nc1CO
InChIInChI=1S/C12H13ClN4O3/c13-8-1-3-9(4-2-8)17-15-10(7-19)11(16-17)12(20)14-5-6-18/h1-4,18-19H,5-7H2,(H,14,20)
InChIKeyKPWIHRDPOLXURP-UHFFFAOYSA-N
XLogP0.14
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide
CID 23608045
2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide
CID 46262752
2-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide
CID 23608090
2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 92717279
N-(3-ethoxypropyl)-2-(4-ethylphenyl)-5-(hydroxymethyl)triazole-4-carboxamide
CID 23608156
N-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-phenyltriazole-4-carboxamide
CID 23607974
5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
CID 23607973
2-(4-ethylphenyl)-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide
CID 23608154
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
3,6-dichloro-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 60692450

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide (CID 23608027) is 2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide is O=C(NCCO)c1nn(-c2ccc(Cl)cc2)nc1CO.
What is the InChIKey of 2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide?
The InChIKey is KPWIHRDPOLXURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c13-8-1-3-9(4-2-8)17-15-10(7-19)11(16-17)12(20)14-5-6-18/h1-4,18-19H,5-7H2,(H,14,20).
What are the key properties of 2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide?
2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide has a molecular weight of 296.71 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide is sourced from PubChem (CID 23608027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).