4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C29H25Cl3F3N5OS — CID 3878462

About 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 3878462) has the molecular formula C29H25Cl3F3N5OS and a molecular weight of 654.97 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
• PubChem CID: 3878462
• Molecular Formula: C29H25Cl3F3N5OS
• Molecular Weight: 654.97 g/mol
• Exact Mass: 653.08
• IUPAC Name: 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
• SMILES: O=C(CCCSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C29H25Cl3F3N5OS/c30-23-8-2-1-7-22(23)27-36-37-28(40(27)21-10-11-24(31)25(32)18-21)42-16-4-9-26(41)39-14-12-38(13-15-39)20-6-3-5-19(17-20)29(33,34)35/h1-3,5-8,10-11,17-18H,4,9,12-16H2
• InChIKey: JDQHSZLOLQRGIQ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.97
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 3878462) is 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is O=C(CCCSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The InChIKey is JDQHSZLOLQRGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3F3N5OS/c30-23-8-2-1-7-22(23)27-36-37-28(40(27)21-10-11-24(31)25(32)18-21)42-16-4-9-26(41)39-14-12-38(13-15-39)20-6-3-5-19(17-20)29(33,34)35/h1-3,5-8,10-11,17-18H,4,9,12-16H2.

What are the key properties of 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 654.97 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-chlorophenyl)-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 3878462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).