2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide

C19H16F4N4OS — CID 139360820

About 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide

2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 139360820) has the molecular formula C19H16F4N4OS and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 139360820
• Molecular Formula: C19H16F4N4OS
• Molecular Weight: 424.42 g/mol
• Exact Mass: 424.10
• IUPAC Name: 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2F)c1
• InChI: InChI=1S/C19H16F4N4OS/c1-11(29-18-26-24-10-27(18)2)12-5-3-6-13(9-12)25-17(28)14-7-4-8-15(16(14)20)19(21,22)23/h3-11H,1-2H3,(H,25,28)/t11-/m0/s1
• InChIKey: WNFCGNFSYKXKLF-NSHDSACASA-N
• XLogP: 5.08
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.42
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide (CID 139360820) is 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2F)c1.

What is the InChIKey of 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is WNFCGNFSYKXKLF-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F4N4OS/c1-11(29-18-26-24-10-27(18)2)12-5-3-6-13(9-12)25-17(28)14-7-4-8-15(16(14)20)19(21,22)23/h3-11H,1-2H3,(H,25,28)/t11-/m0/s1.

What are the key properties of 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide?

2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 424.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 139360820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).