5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one

C35H39N5O2S — CID 6180394

About 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one

5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one (PubChem CID 6180394) has the molecular formula C35H39N5O2S and a molecular weight of 593.80 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one
• PubChem CID: 6180394
• Molecular Formula: C35H39N5O2S
• Molecular Weight: 593.80 g/mol
• Exact Mass: 593.28
• IUPAC Name: 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one
• SMILES: Cc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)/C=C/c3ccccc3)C(C)C2)cc1
• InChI: InChI=1S/C35H39N5O2S/c1-27-16-19-31(20-17-27)40-32(25-30-13-7-4-8-14-30)36-37-35(40)43-24-10-9-15-33(41)38-22-23-39(28(2)26-38)34(42)21-18-29-11-5-3-6-12-29/h3-8,11-14,16-21,28H,9-10,15,22-26H2,1-2H3/b21-18+
• InChIKey: JPQHBYPRSSFTAT-DYTRJAOYSA-N
• XLogP: 6.20
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.80
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one (CID 6180394) is 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)/C=C/c3ccccc3)C(C)C2)cc1.

What is the InChIKey of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one?

The InChIKey is JPQHBYPRSSFTAT-DYTRJAOYSA-N. The full InChI is InChI=1S/C35H39N5O2S/c1-27-16-19-31(20-17-27)40-32(25-30-13-7-4-8-14-30)36-37-35(40)43-24-10-9-15-33(41)38-22-23-39(28(2)26-38)34(42)21-18-29-11-5-3-6-12-29/h3-8,11-14,16-21,28H,9-10,15,22-26H2,1-2H3/b21-18+.

What are the key properties of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one?

5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one has a molecular weight of 593.80 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 6180394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).