[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C31H28Cl2N6OS2 — CID 3573885

About [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 3573885) has the molecular formula C31H28Cl2N6OS2 and a molecular weight of 635.65 g/mol. Its IUPAC name is [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
• PubChem CID: 3573885
• Molecular Formula: C31H28Cl2N6OS2
• Molecular Weight: 635.65 g/mol
• Exact Mass: 634.11
• IUPAC Name: [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)c(Cl)c3)n2)CC1
• InChI: InChI=1S/C31H28Cl2N6OS2/c1-21-7-5-6-10-27(21)37-13-15-38(16-14-37)30(40)26-19-41-29(34-26)20-42-31-36-35-28(17-22-8-3-2-4-9-22)39(31)23-11-12-24(32)25(33)18-23/h2-12,18-19H,13-17,20H2,1H3
• InChIKey: JEOPRVIXTHUICG-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 67.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.65
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 3573885) is [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)c(Cl)c3)n2)CC1.

What is the InChIKey of [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

The InChIKey is JEOPRVIXTHUICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N6OS2/c1-21-7-5-6-10-27(21)37-13-15-38(16-14-37)30(40)26-19-41-29(34-26)20-42-31-36-35-28(17-22-8-3-2-4-9-22)39(31)23-11-12-24(32)25(33)18-23/h2-12,18-19H,13-17,20H2,1H3.

What are the key properties of [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 635.65 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3573885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).