4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one

C37H45N5O2S — CID 3447285

About 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one

4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 3447285) has the molecular formula C37H45N5O2S and a molecular weight of 623.87 g/mol. Its IUPAC name is 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
• PubChem CID: 3447285
• Molecular Formula: C37H45N5O2S
• Molecular Weight: 623.87 g/mol
• Exact Mass: 623.33
• IUPAC Name: 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
• SMILES: CCCCCc1ccc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4ccc(C)cc4)n3-c3ccc(C)cc3)CC2C)cc1
• InChI: InChI=1S/C37H45N5O2S/c1-5-6-7-9-30-15-19-32(20-16-30)36(44)41-24-23-40(26-29(41)4)34(43)10-8-25-45-37-39-38-35(31-17-11-27(2)12-18-31)42(37)33-21-13-28(3)14-22-33/h11-22,29H,5-10,23-26H2,1-4H3
• InChIKey: BMTYNNBIKMRLAB-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.87
LogP ≤ 5	7.53
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-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one (CID 3447285) is 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one is CCCCCc1ccc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4ccc(C)cc4)n3-c3ccc(C)cc3)CC2C)cc1.

What is the InChIKey of 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

The InChIKey is BMTYNNBIKMRLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O2S/c1-5-6-7-9-30-15-19-32(20-16-30)36(44)41-24-23-40(26-29(41)4)34(43)10-8-25-45-37-39-38-35(31-17-11-27(2)12-18-31)42(37)33-21-13-28(3)14-22-33/h11-22,29H,5-10,23-26H2,1-4H3.

What are the key properties of 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 623.87 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 3447285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).