1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide

C14H16ClFN4O2 — CID 644426

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide
SMILESCOCCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C14H16ClFN4O2/c1-22-7-3-6-17-14(21)13-9-20(19-18-13)8-10-11(15)4-2-5-12(10)16/h2,4-5,9H,3,6-8H2,1H3,(H,17,21)
InChIKeySLPQUKLHWPACJB-UHFFFAOYSA-N
MW326.76 g/mol
LogP1.89
Rot. Bonds7

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide (PubChem CID 644426) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide
PubChem CID644426
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide
SMILESCOCCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C14H16ClFN4O2/c1-22-7-3-6-17-14(21)13-9-20(19-18-13)8-10-11(15)4-2-5-12(10)16/h2,4-5,9H,3,6-8H2,1H3,(H,17,21)
InChIKeySLPQUKLHWPACJB-UHFFFAOYSA-N
XLogP1.89
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide (CID 644426) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide is COCCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide?
The InChIKey is SLPQUKLHWPACJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-22-7-3-6-17-14(21)13-9-20(19-18-13)8-10-11(15)4-2-5-12(10)16/h2,4-5,9H,3,6-8H2,1H3,(H,17,21).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide has a molecular weight of 326.76 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)triazole-4-carboxamide is sourced from PubChem (CID 644426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).