4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

C20H17N5O4S — CID 44529011

About 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile

4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529011) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

• Compound Name: 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
• PubChem CID: 44529011
• Molecular Formula: C20H17N5O4S
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.10
• IUPAC Name: 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
• SMILES: C=CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C20H17N5O4S/c1-4-7-24-19(14-8-15(28-2)10-16(9-14)29-3)22-23-20(24)30-17-6-5-13(12-21)18(11-17)25(26)27/h4-6,8-11H,1,7H2,2-3H3
• InChIKey: WUYAZRSMUPDQBI-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 116.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?

The IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529011) is 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

What is the SMILES notation for 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?

The canonical SMILES for 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is C=CCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1.

What is the InChIKey of 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?

The InChIKey is WUYAZRSMUPDQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-4-7-24-19(14-8-15(28-2)10-16(9-14)29-3)22-23-20(24)30-17-6-5-13(12-21)18(11-17)25(26)27/h4-6,8-11H,1,7H2,2-3H3.

What are the key properties of 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?

4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 423.45 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3,5-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).