4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide

C26H26FN5OS — CID 25327658

About 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 25327658) has the molecular formula C26H26FN5OS and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 25327658
• Molecular Formula: C26H26FN5OS
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.18
• IUPAC Name: 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CC(C)Cn1c(CNC(=O)c2ccc(-c3cccc(F)c3)cc2)nnc1SCc1ccncc1
• InChI: InChI=1S/C26H26FN5OS/c1-18(2)16-32-24(30-31-26(32)34-17-19-10-12-28-13-11-19)15-29-25(33)21-8-6-20(7-9-21)22-4-3-5-23(27)14-22/h3-14,18H,15-17H2,1-2H3,(H,29,33)
• InChIKey: KFICIPABNMOIBF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 25327658) is 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide is CC(C)Cn1c(CNC(=O)c2ccc(-c3cccc(F)c3)cc2)nnc1SCc1ccncc1.

What is the InChIKey of 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is KFICIPABNMOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5OS/c1-18(2)16-32-24(30-31-26(32)34-17-19-10-12-28-13-11-19)15-29-25(33)21-8-6-20(7-9-21)22-4-3-5-23(27)14-22/h3-14,18H,15-17H2,1-2H3,(H,29,33).

What are the key properties of 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide?

4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 475.59 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 25327658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).