2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

C25H24N6O2S — CID 30781433

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (PubChem CID 30781433) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

Molecular Properties

• Compound Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
• PubChem CID: 30781433
• Molecular Formula: C25H24N6O2S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.17
• IUPAC Name: 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
• SMILES: C=CCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nnc1-c1ccccc1OC
• InChI: InChI=1S/C25H24N6O2S/c1-5-14-31-23(17-10-6-9-13-22(17)33-4)27-28-25(31)34-16-21(32)18(15-26)24-29(2)19-11-7-8-12-20(19)30(24)3/h5-13H,1,14,16H2,2-4H3
• InChIKey: QTNCGQVAHHFKGJ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 87.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile (CID 30781433) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile.

What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is C=CCn1c(SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)nnc1-c1ccccc1OC.

What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

The InChIKey is QTNCGQVAHHFKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-5-14-31-23(17-10-6-9-13-22(17)33-4)27-28-25(31)34-16-21(32)18(15-26)24-29(2)19-11-7-8-12-20(19)30(24)3/h5-13H,1,14,16H2,2-4H3.

What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile?

2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile has a molecular weight of 472.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile is sourced from PubChem (CID 30781433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).