4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one

C31H32N6O5S — CID 42731658

About 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one

4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one (PubChem CID 42731658) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
• PubChem CID: 42731658
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
• SMILES: Cc1ccc(-n2c(SCCCC(=O)N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])cc4)C(C)C3)nnc2-c2ccco2)cc1
• InChI: InChI=1S/C31H32N6O5S/c1-22-7-12-25(13-8-22)36-30(27-5-3-19-42-27)32-33-31(36)43-20-4-6-28(38)34-17-18-35(23(2)21-34)29(39)16-11-24-9-14-26(15-10-24)37(40)41/h3,5,7-16,19,23H,4,6,17-18,20-21H2,1-2H3/b16-11+
• InChIKey: AWGHYFNHPJOFGG-LFIBNONCSA-N
• XLogP: 5.39
• TPSA: 127.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one (CID 42731658) is 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one is Cc1ccc(-n2c(SCCCC(=O)N3CCN(C(=O)/C=C/c4ccc([N+](=O)[O-])cc4)C(C)C3)nnc2-c2ccco2)cc1.

What is the InChIKey of 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one?

The InChIKey is AWGHYFNHPJOFGG-LFIBNONCSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-22-7-12-25(13-8-22)36-30(27-5-3-19-42-27)32-33-31(36)43-20-4-6-28(38)34-17-18-35(23(2)21-34)29(39)16-11-24-9-14-26(15-10-24)37(40)41/h3,5,7-16,19,23H,4,6,17-18,20-21H2,1-2H3/b16-11+.

What are the key properties of 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one?

4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one has a molecular weight of 600.70 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 42731658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).