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

C26H17BrClF6N5O2S — CID 44911124

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

N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 44911124) has the molecular formula C26H17BrClF6N5O2S and a molecular weight of 692.87 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 44911124
• Molecular Formula: C26H17BrClF6N5O2S
• Molecular Weight: 692.87 g/mol
• Exact Mass: 690.99
• IUPAC Name: N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C26H17BrClF6N5O2S/c27-15-6-8-16(9-7-15)39-21(12-35-23(41)17-3-1-2-4-18(17)26(32,33)34)37-38-24(39)42-13-22(40)36-20-11-14(25(29,30)31)5-10-19(20)28/h1-11H,12-13H2,(H,35,41)(H,36,40)
• InChIKey: QMAHHYPXJJGGPE-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 44911124) is N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2C(F)(F)F)n1-c1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is QMAHHYPXJJGGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrClF6N5O2S/c27-15-6-8-16(9-7-15)39-21(12-35-23(41)17-3-1-2-4-18(17)26(32,33)34)37-38-24(39)42-13-22(40)36-20-11-14(25(29,30)31)5-10-19(20)28/h1-11H,12-13H2,(H,35,41)(H,36,40).

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

N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 692.87 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 44911124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).