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

C23H25N5O4S — CID 44529010

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

4-[[5-(3,5-dimethoxyphenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529010) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethoxyphenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

• Compound Name: 4-[[5-(3,5-dimethoxyphenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
• PubChem CID: 44529010
• Molecular Formula: C23H25N5O4S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.16
• IUPAC Name: 4-[[5-(3,5-dimethoxyphenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
• SMILES: CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C23H25N5O4S/c1-4-5-6-7-10-27-22(17-11-18(31-2)13-19(12-17)32-3)25-26-23(27)33-20-9-8-16(15-24)21(14-20)28(29)30/h8-9,11-14H,4-7,10H2,1-3H3
• InChIKey: NZLDUYNZFBHREC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 116.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?

The IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44529010) is 4-[[5-(3,5-dimethoxyphenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

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

The canonical SMILES for 4-[[5-(3,5-dimethoxyphenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is CCCCCCn1c(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-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile?

The InChIKey is NZLDUYNZFBHREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-4-5-6-7-10-27-22(17-11-18(31-2)13-19(12-17)32-3)25-26-23(27)33-20-9-8-16(15-24)21(14-20)28(29)30/h8-9,11-14H,4-7,10H2,1-3H3.

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

4-[[5-(3,5-dimethoxyphenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 467.55 g/mol, XLogP of 5.47, 11 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-hexyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).