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

C13H14ClFN4O2 — CID 3230989

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C13H14ClFN4O2/c1-21-6-5-16-13(20)12-8-19(18-17-12)7-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7H2,1H3,(H,16,20)
InChIKeyNTDVFWJIZWQNQH-UHFFFAOYSA-N
MW312.73 g/mol
LogP1.50
Rot. Bonds6

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

1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 3230989) has the molecular formula C13H14ClFN4O2 and a molecular weight of 312.73 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
PubChem CID3230989
Molecular FormulaC13H14ClFN4O2
Molecular Weight312.73 g/mol
Exact Mass312.08
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1
InChIInChI=1S/C13H14ClFN4O2/c1-21-6-5-16-13(20)12-8-19(18-17-12)7-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7H2,1H3,(H,16,20)
InChIKeyNTDVFWJIZWQNQH-UHFFFAOYSA-N
XLogP1.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide (CID 3230989) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide is COCCNC(=O)c1cn(Cc2c(F)cccc2Cl)nn1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The InChIKey is NTDVFWJIZWQNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2/c1-21-6-5-16-13(20)12-8-19(18-17-12)7-9-10(14)3-2-4-11(9)15/h2-4,8H,5-7H2,1H3,(H,16,20).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 312.73 g/mol, XLogP of 1.50, 6 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-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 3230989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).