(2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C23H29N3O2S — CID 8901400

About (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 8901400) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• PubChem CID: 8901400
• Molecular Formula: C23H29N3O2S
• Molecular Weight: 411.57 g/mol
• Exact Mass: 411.20
• IUPAC Name: (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• SMILES: CCCCCCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccoc3C)n2C)cc1
• InChI: InChI=1S/C23H29N3O2S/c1-5-6-7-8-9-18-10-12-19(13-11-18)21(27)17(3)29-23-25-24-22(26(23)4)20-14-15-28-16(20)2/h10-15,17H,5-9H2,1-4H3/t17-/m0/s1
• InChIKey: FULPCYGTKWZJFE-KRWDZBQOSA-N
• XLogP: 5.87
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.57
LogP ≤ 5	5.87
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 (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The IUPAC name of (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 8901400) is (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

What is the SMILES notation for (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The canonical SMILES for (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CCCCCCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccoc3C)n2C)cc1.

What is the InChIKey of (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The InChIKey is FULPCYGTKWZJFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-5-6-7-8-9-18-10-12-19(13-11-18)21(27)17(3)29-23-25-24-22(26(23)4)20-14-15-28-16(20)2/h10-15,17H,5-9H2,1-4H3/t17-/m0/s1.

What are the key properties of (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

(2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 411.57 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-hexylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 8901400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).