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

C27H23ClF3N5O3S — CID 5167126

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

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 5167126) has the molecular formula C27H23ClF3N5O3S and a molecular weight of 590.03 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• PubChem CID: 5167126
• Molecular Formula: C27H23ClF3N5O3S
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.12
• IUPAC Name: N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• SMILES: COc1ccccc1-n1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C27H23ClF3N5O3S/c1-39-22-10-6-5-9-21(22)36-23(15-32-24(37)13-17-7-3-2-4-8-17)34-35-26(36)40-16-25(38)33-20-14-18(27(29,30)31)11-12-19(20)28/h2-12,14H,13,15-16H2,1H3,(H,32,37)(H,33,38)
• InChIKey: SMZVHCGGSGNHHO-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	5.54
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-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?

The IUPAC name of N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 5167126) is N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is COc1ccccc1-n1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is SMZVHCGGSGNHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O3S/c1-39-22-10-6-5-9-21(22)36-23(15-32-24(37)13-17-7-3-2-4-8-17)34-35-26(36)40-16-25(38)33-20-14-18(27(29,30)31)11-12-19(20)28/h2-12,14H,13,15-16H2,1H3,(H,32,37)(H,33,38).

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

N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 590.03 g/mol, XLogP of 5.54, 10 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-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 5167126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).