4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C19H18F3N5OS — CID 139360878

About 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360878) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 139360878
• Molecular Formula: C19H18F3N5OS
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.12
• IUPAC Name: 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C19H18F3N5OS/c1-11-7-15(25-16(8-11)19(20,21)22)17(28)24-14-6-4-5-13(9-14)12(2)29-18-26-23-10-27(18)3/h4-10,12H,1-3H3,(H,24,28)/t12-/m0/s1
• InChIKey: YABGZGVNAGSHMF-LBPRGKRZSA-N
• XLogP: 4.64
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 139360878) is 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc(C(F)(F)F)c1.

What is the InChIKey of 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is YABGZGVNAGSHMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c1-11-7-15(25-16(8-11)19(20,21)22)17(28)24-14-6-4-5-13(9-14)12(2)29-18-26-23-10-27(18)3/h4-10,12H,1-3H3,(H,24,28)/t12-/m0/s1.

What are the key properties of 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).