1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide

C16H17FN6O — CID 647193

IUPAC1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17FN6O/c17-14-4-2-13(3-5-14)10-23-11-15(20-21-23)16(24)19-6-1-8-22-9-7-18-12-22/h2-5,7,9,11-12H,1,6,8,10H2,(H,19,24)
InChIKeyYRNUCMHATLTWLR-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.48
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide

1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide (PubChem CID 647193) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide
PubChem CID647193
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C16H17FN6O/c17-14-4-2-13(3-5-14)10-23-11-15(20-21-23)16(24)19-6-1-8-22-9-7-18-12-22/h2-5,7,9,11-12H,1,6,8,10H2,(H,19,24)
InChIKeyYRNUCMHATLTWLR-UHFFFAOYSA-N
XLogP1.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide (CID 647193) is 1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide is O=C(NCCCn1ccnc1)c1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
The InChIKey is YRNUCMHATLTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c17-14-4-2-13(3-5-14)10-23-11-15(20-21-23)16(24)19-6-1-8-22-9-7-18-12-22/h2-5,7,9,11-12H,1,6,8,10H2,(H,19,24).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide?
1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 647193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).