2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide

C14H17ClN4O3 — CID 23608045

IUPAC2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO
InChIInChI=1S/C14H17ClN4O3/c1-22-8-2-7-16-14(21)13-12(9-20)17-19(18-13)11-5-3-10(15)4-6-11/h3-6,20H,2,7-9H2,1H3,(H,16,21)
InChIKeyJOXRWSXGKKNQAL-UHFFFAOYSA-N
MW324.77 g/mol
LogP1.18
Rot. Bonds7

About 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide

2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide (PubChem CID 23608045) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide
PubChem CID23608045
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO
InChIInChI=1S/C14H17ClN4O3/c1-22-8-2-7-16-14(21)13-12(9-20)17-19(18-13)11-5-3-10(15)4-6-11/h3-6,20H,2,7-9H2,1H3,(H,16,21)
InChIKeyJOXRWSXGKKNQAL-UHFFFAOYSA-N
XLogP1.18
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide
CID 23608027
2-(4-chlorophenyl)-N-ethyl-5-(hydroxymethyl)triazole-4-carboxamide
CID 46262752
N-(3-ethoxypropyl)-2-(4-ethylphenyl)-5-(hydroxymethyl)triazole-4-carboxamide
CID 23608156
2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 92717279
2-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-5-(hydroxymethyl)triazole-4-carboxamide
CID 23608090
4-chloro-2-hydroxy-N-(3-methoxypropyl)benzamide
CID 43090061
4-N-(4-chlorophenyl)-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045341
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 2273690
7-chloro-N-(3-methoxypropyl)quinoline-2-carboxamide
CID 110490274
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
2-(4-chloro-2-methylphenyl)-N-(3-methoxypropyl)acetamide
CID 67968197
4-(4-chlorophenyl)-N-(3-methoxypropyl)thiadiazole-5-carboxamide
CID 100747676

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide (CID 23608045) is 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide is COCCCNC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO.
What is the InChIKey of 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide?
The InChIKey is JOXRWSXGKKNQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-22-8-2-7-16-14(21)13-12(9-20)17-19(18-13)11-5-3-10(15)4-6-11/h3-6,20H,2,7-9H2,1H3,(H,16,21).
What are the key properties of 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide?
2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide has a molecular weight of 324.77 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-(3-methoxypropyl)triazole-4-carboxamide is sourced from PubChem (CID 23608045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).