N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C25H21ClF3N5O2S2 — CID 44912691

About N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 44912691) has the molecular formula C25H21ClF3N5O2S2 and a molecular weight of 580.06 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 44912691
• Molecular Formula: C25H21ClF3N5O2S2
• Molecular Weight: 580.06 g/mol
• Exact Mass: 579.08
• IUPAC Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• SMILES: Cc1cccc(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C
• InChI: InChI=1S/C25H21ClF3N5O2S2/c1-14-5-3-6-19(15(14)2)34-21(12-30-23(36)20-7-4-10-37-20)32-33-24(34)38-13-22(35)31-18-11-16(25(27,28)29)8-9-17(18)26/h3-11H,12-13H2,1-2H3,(H,30,36)(H,31,35)
• InChIKey: LNBFIKHAHWJRGK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.06
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 44912691) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is Cc1cccc(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C.

What is the InChIKey of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The InChIKey is LNBFIKHAHWJRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2S2/c1-14-5-3-6-19(15(14)2)34-21(12-30-23(36)20-7-4-10-37-20)32-33-24(34)38-13-22(35)31-18-11-16(25(27,28)29)8-9-17(18)26/h3-11H,12-13H2,1-2H3,(H,30,36)(H,31,35).

What are the key properties of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 580.06 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 44912691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).