1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

C22H24N6OS — CID 78894209

About 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 78894209) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
• PubChem CID: 78894209
• Molecular Formula: C22H24N6OS
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.17
• IUPAC Name: 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
• SMILES: C=CCn1c(SCC(O)Cn2cnc3cc(C)c(C)cc32)nnc1-c1ccncc1
• InChI: InChI=1S/C22H24N6OS/c1-4-9-28-21(17-5-7-23-8-6-17)25-26-22(28)30-13-18(29)12-27-14-24-19-10-15(2)16(3)11-20(19)27/h4-8,10-11,14,18,29H,1,9,12-13H2,2-3H3
• InChIKey: ZFGHOXIRSRSQJC-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?

The IUPAC name of 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 78894209) is 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

What is the SMILES notation for 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?

The canonical SMILES for 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is C=CCn1c(SCC(O)Cn2cnc3cc(C)c(C)cc32)nnc1-c1ccncc1.

What is the InChIKey of 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?

The InChIKey is ZFGHOXIRSRSQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-4-9-28-21(17-5-7-23-8-6-17)25-26-22(28)30-13-18(29)12-27-14-24-19-10-15(2)16(3)11-20(19)27/h4-8,10-11,14,18,29H,1,9,12-13H2,2-3H3.

What are the key properties of 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?

1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 420.54 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 78894209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).