N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide

C23H17ClF2N4OS — CID 46377441

About N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide

N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 46377441) has the molecular formula C23H17ClF2N4OS and a molecular weight of 470.93 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 46377441
• Molecular Formula: C23H17ClF2N4OS
• Molecular Weight: 470.93 g/mol
• Exact Mass: 470.08
• IUPAC Name: N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)Nc1ccccc1Sc1nc(Cl)nn1Cc1ccc(F)cc1
• InChI: InChI=1S/C23H17ClF2N4OS/c24-22-28-23(30(29-22)14-16-7-11-18(26)12-8-16)32-20-4-2-1-3-19(20)27-21(31)13-15-5-9-17(25)10-6-15/h1-12H,13-14H2,(H,27,31)
• InChIKey: KKJGQFUGRSCCHB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.93
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide (CID 46377441) is N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)Nc1ccccc1Sc1nc(Cl)nn1Cc1ccc(F)cc1.

What is the InChIKey of N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is KKJGQFUGRSCCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4OS/c24-22-28-23(30(29-22)14-16-7-11-18(26)12-8-16)32-20-4-2-1-3-19(20)27-21(31)13-15-5-9-17(25)10-6-15/h1-12H,13-14H2,(H,27,31).

What are the key properties of N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide?

N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 470.93 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46377441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).