2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C27H21F3N6OS2 — CID 3684846

About 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3684846) has the molecular formula C27H21F3N6OS2 and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3684846
• Molecular Formula: C27H21F3N6OS2
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.12
• IUPAC Name: 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccccc1-n1c(SCc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cs2)nnc1-c1cccnc1
• InChI: InChI=1S/C27H21F3N6OS2/c1-17-6-2-3-10-22(17)36-24(19-8-5-11-31-14-19)34-35-26(36)39-16-23-33-21(15-38-23)25(37)32-13-18-7-4-9-20(12-18)27(28,29)30/h2-12,14-15H,13,16H2,1H3,(H,32,37)
• InChIKey: QIBOZJFGJDGNKC-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 3684846) is 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is Cc1ccccc1-n1c(SCc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cs2)nnc1-c1cccnc1.

What is the InChIKey of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is QIBOZJFGJDGNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6OS2/c1-17-6-2-3-10-22(17)36-24(19-8-5-11-31-14-19)34-35-26(36)39-16-23-33-21(15-38-23)25(37)32-13-18-7-4-9-20(12-18)27(28,29)30/h2-12,14-15H,13,16H2,1H3,(H,32,37).

What are the key properties of 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 566.63 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3684846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).