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

C22H23N5O2S — CID 9116573

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

3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 9116573) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
• PubChem CID: 9116573
• Molecular Formula: C22H23N5O2S
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.16
• IUPAC Name: 3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
• SMILES: C=CCn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccccc1OC
• InChI: InChI=1S/C22H23N5O2S/c1-3-13-27-20(16-9-4-7-12-19(16)29-2)24-25-22(27)30-15-8-14-26-18-11-6-5-10-17(18)23-21(26)28/h3-7,9-12H,1,8,13-15H2,2H3,(H,23,28)
• InChIKey: SWPDKNACASGOTM-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 77.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (CID 9116573) is 3-[3-[[5-(2-methoxyphenyl)-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-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is C=CCn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccccc1OC.

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

The InChIKey is SWPDKNACASGOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-3-13-27-20(16-9-4-7-12-19(16)29-2)24-25-22(27)30-15-8-14-26-18-11-6-5-10-17(18)23-21(26)28/h3-7,9-12H,1,8,13-15H2,2H3,(H,23,28).

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

3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 421.53 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 9116573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).