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

C27H19Cl2F3N6OS2 — CID 3514100

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3514100) has the molecular formula C27H19Cl2F3N6OS2 and a molecular weight of 635.52 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3514100
• Molecular Formula: C27H19Cl2F3N6OS2
• Molecular Weight: 635.52 g/mol
• Exact Mass: 634.04
• IUPAC Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCCc1ccc(Cl)cc1Cl)c1csc(CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C27H19Cl2F3N6OS2/c28-19-7-6-16(21(29)12-19)8-10-34-25(39)22-14-40-23(35-22)15-41-26-37-36-24(17-3-2-9-33-13-17)38(26)20-5-1-4-18(11-20)27(30,31)32/h1-7,9,11-14H,8,10,15H2,(H,34,39)
• InChIKey: FYZDZPOOXUPJKY-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.52
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 3514100) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is O=C(NCCc1ccc(Cl)cc1Cl)c1csc(CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)n1.

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

The InChIKey is FYZDZPOOXUPJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F3N6OS2/c28-19-7-6-16(21(29)12-19)8-10-34-25(39)22-14-40-23(35-22)15-41-26-37-36-24(17-3-2-9-33-13-17)38(26)20-5-1-4-18(11-20)27(30,31)32/h1-7,9,11-14H,8,10,15H2,(H,34,39).

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 635.52 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3514100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).