1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide

C18H18FN5O — CID 42199626

IUPAC1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide
SMILESC[C@@H](c1ccccn1)N(C)C(=O)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C18H18FN5O/c1-13(16-5-3-4-10-20-16)23(2)18(25)17-12-24(22-21-17)11-14-6-8-15(19)9-7-14/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
InChIKeyKVZVAWYSZJNDHP-ZDUSSCGKSA-N
MW339.37 g/mol
LogP2.69
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide

1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide (PubChem CID 42199626) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide
PubChem CID42199626
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide
SMILESC[C@@H](c1ccccn1)N(C)C(=O)c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C18H18FN5O/c1-13(16-5-3-4-10-20-16)23(2)18(25)17-12-24(22-21-17)11-14-6-8-15(19)9-7-14/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
InChIKeyKVZVAWYSZJNDHP-ZDUSSCGKSA-N
XLogP2.69
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide (CID 42199626) is 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide is C[C@@H](c1ccccn1)N(C)C(=O)c1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide?
The InChIKey is KVZVAWYSZJNDHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-13(16-5-3-4-10-20-16)23(2)18(25)17-12-24(22-21-17)11-14-6-8-15(19)9-7-14/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide?
1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide has a molecular weight of 339.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]triazole-4-carboxamide is sourced from PubChem (CID 42199626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).