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

C25H29Cl2N5OS — CID 42741996

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

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)butan-1-one (PubChem CID 42741996) has the molecular formula C25H29Cl2N5OS and a molecular weight of 518.51 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-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-ethylpiperazin-1-yl)butan-1-one
• PubChem CID: 42741996
• Molecular Formula: C25H29Cl2N5OS
• Molecular Weight: 518.51 g/mol
• Exact Mass: 517.15
• IUPAC Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)butan-1-one
• SMILES: CCN1CCN(C(=O)CCCSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C25H29Cl2N5OS/c1-2-30-12-14-31(15-13-30)24(33)9-6-16-34-25-29-28-23(17-19-7-4-3-5-8-19)32(25)20-10-11-21(26)22(27)18-20/h3-5,7-8,10-11,18H,2,6,9,12-17H2,1H3
• InChIKey: TWMTULDQOHCOAN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	5.20
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-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-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-ethylpiperazin-1-yl)butan-1-one (CID 42741996) is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)butan-1-one is CCN1CCN(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-ethylpiperazin-1-yl)butan-1-one?

The InChIKey is TWMTULDQOHCOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5OS/c1-2-30-12-14-31(15-13-30)24(33)9-6-16-34-25-29-28-23(17-19-7-4-3-5-8-19)32(25)20-10-11-21(26)22(27)18-20/h3-5,7-8,10-11,18H,2,6,9,12-17H2,1H3.

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

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)butan-1-one has a molecular weight of 518.51 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-ethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 42741996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).