4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

C30H31Cl2N5O2S — CID 3964699

About 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 3964699) has the molecular formula C30H31Cl2N5O2S and a molecular weight of 596.58 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
• PubChem CID: 3964699
• Molecular Formula: C30H31Cl2N5O2S
• Molecular Weight: 596.58 g/mol
• Exact Mass: 595.16
• IUPAC Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
• SMILES: COc1ccccc1N1CCN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C30H31Cl2N5O2S/c1-39-27-11-6-5-10-26(27)35-15-17-36(18-16-35)29(38)12-7-19-40-30-34-33-28(20-22-8-3-2-4-9-22)37(30)23-13-14-24(31)25(32)21-23/h2-6,8-11,13-14,21H,7,12,15-20H2,1H3
• InChIKey: WWRLBONVLNWGOF-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one (CID 3964699) is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one.

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

The canonical SMILES for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one is COc1ccccc1N1CCN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CC1.

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

The InChIKey is WWRLBONVLNWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O2S/c1-39-27-11-6-5-10-26(27)35-15-17-36(18-16-35)29(38)12-7-19-40-30-34-33-28(20-22-8-3-2-4-9-22)37(30)23-13-14-24(31)25(32)21-23/h2-6,8-11,13-14,21H,7,12,15-20H2,1H3.

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

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 596.58 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 3964699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).