1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide

C22H17ClFN5O — CID 26393289

IUPAC1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide
SMILESO=C(N[C@H](c1ccncc1)c1ccc(F)cc1)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C22H17ClFN5O/c23-18-5-1-15(2-6-18)13-29-14-20(27-28-29)22(30)26-21(17-9-11-25-12-10-17)16-3-7-19(24)8-4-16/h1-12,14,21H,13H2,(H,26,30)/t21-/m0/s1
InChIKeyJYYLVTKUHQSJLW-NRFANRHFSA-N
MW421.86 g/mol
LogP4.03
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide (PubChem CID 26393289) has the molecular formula C22H17ClFN5O and a molecular weight of 421.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide
PubChem CID26393289
Molecular FormulaC22H17ClFN5O
Molecular Weight421.86 g/mol
Exact Mass421.11
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide
SMILESO=C(N[C@H](c1ccncc1)c1ccc(F)cc1)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C22H17ClFN5O/c23-18-5-1-15(2-6-18)13-29-14-20(27-28-29)22(30)26-21(17-9-11-25-12-10-17)16-3-7-19(24)8-4-16/h1-12,14,21H,13H2,(H,26,30)/t21-/m0/s1
InChIKeyJYYLVTKUHQSJLW-NRFANRHFSA-N
XLogP4.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide (CID 26393289) is 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide is O=C(N[C@H](c1ccncc1)c1ccc(F)cc1)c1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide?
The InChIKey is JYYLVTKUHQSJLW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17ClFN5O/c23-18-5-1-15(2-6-18)13-29-14-20(27-28-29)22(30)26-21(17-9-11-25-12-10-17)16-3-7-19(24)8-4-16/h1-12,14,21H,13H2,(H,26,30)/t21-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide has a molecular weight of 421.86 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(S)-(4-fluorophenyl)-pyridin-4-ylmethyl]triazole-4-carboxamide is sourced from PubChem (CID 26393289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).