3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

C25H29N5OS — CID 16541162

About 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 16541162) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
• PubChem CID: 16541162
• Molecular Formula: C25H29N5OS
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.21
• IUPAC Name: 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
• SMILES: C=CCn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H29N5OS/c1-5-15-30-22(18-11-13-19(14-12-18)25(2,3)4)27-28-24(30)32-17-8-16-29-21-10-7-6-9-20(21)26-23(29)31/h5-7,9-14H,1,8,15-17H2,2-4H3,(H,26,31)
• InChIKey: OIPQCHRMTDBCNX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 68.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (CID 16541162) is 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is C=CCn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?

The InChIKey is OIPQCHRMTDBCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-5-15-30-22(18-11-13-19(14-12-18)25(2,3)4)27-28-24(30)32-17-8-16-29-21-10-7-6-9-20(21)26-23(29)31/h5-7,9-14H,1,8,15-17H2,2-4H3,(H,26,31).

What are the key properties of 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?

3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 447.61 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 16541162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).