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

C37H45N5O3S — CID 4998799

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

4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 4998799) has the molecular formula C37H45N5O3S and a molecular weight of 639.87 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
• PubChem CID: 4998799
• Molecular Formula: C37H45N5O3S
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.32
• IUPAC Name: 4-[[5-benzyl-4-(4-methoxyphenyl)-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(Cc4ccccc4)n3-c3ccc(OC)cc3)CC2C)cc1
• InChI: InChI=1S/C37H45N5O3S/c1-4-5-7-11-29-15-17-31(18-16-29)36(44)41-24-23-40(27-28(41)2)35(43)14-10-25-46-37-39-38-34(26-30-12-8-6-9-13-30)42(37)32-19-21-33(45-3)22-20-32/h6,8-9,12-13,15-22,28H,4-5,7,10-11,14,23-27H2,1-3H3
• InChIKey: CQGZFSCFXCTDDF-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.87
LogP ≤ 5	6.84
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-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one (CID 4998799) is 4-[[5-benzyl-4-(4-methoxyphenyl)-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-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[5-benzyl-4-(4-methoxyphenyl)-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(Cc4ccccc4)n3-c3ccc(OC)cc3)CC2C)cc1.

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

The InChIKey is CQGZFSCFXCTDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O3S/c1-4-5-7-11-29-15-17-31(18-16-29)36(44)41-24-23-40(27-28(41)2)35(43)14-10-25-46-37-39-38-34(26-30-12-8-6-9-13-30)42(37)32-19-21-33(45-3)22-20-32/h6,8-9,12-13,15-22,28H,4-5,7,10-11,14,23-27H2,1-3H3.

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

4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 639.87 g/mol, XLogP of 6.84, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 4998799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).