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

C25H15Cl5F3N5O2S — CID 44910990

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

2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44910990) has the molecular formula C25H15Cl5F3N5O2S and a molecular weight of 683.75 g/mol. Its IUPAC name is 2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 44910990
• Molecular Formula: C25H15Cl5F3N5O2S
• Molecular Weight: 683.75 g/mol
• Exact Mass: 680.93
• IUPAC Name: 2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: O=C(CSc1nnc(CNC(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C25H15Cl5F3N5O2S/c26-13-2-5-16(27)15(8-13)23(40)34-10-21-36-37-24(38(21)14-3-6-17(28)19(30)9-14)41-11-22(39)35-20-7-12(25(31,32)33)1-4-18(20)29/h1-9H,10-11H2,(H,34,40)(H,35,39)
• InChIKey: GUNMACAGQBGFNT-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.75
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 44910990) is 2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is O=C(CSc1nnc(CNC(=O)c2cc(Cl)ccc2Cl)n1-c1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is GUNMACAGQBGFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl5F3N5O2S/c26-13-2-5-16(27)15(8-13)23(40)34-10-21-36-37-24(38(21)14-3-6-17(28)19(30)9-14)41-11-22(39)35-20-7-12(25(31,32)33)1-4-18(20)29/h1-9H,10-11H2,(H,34,40)(H,35,39).

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

2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 683.75 g/mol, XLogP of 8.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44910990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).