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

C21H21N5O2S — CID 44529028

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

4-[(4-hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile (PubChem CID 44529028) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[(4-hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

• Compound Name: 4-[(4-hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
• PubChem CID: 44529028
• Molecular Formula: C21H21N5O2S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.14
• IUPAC Name: 4-[(4-hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile
• SMILES: CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1
• InChI: InChI=1S/C21H21N5O2S/c1-2-3-4-8-13-25-20(16-9-6-5-7-10-16)23-24-21(25)29-18-12-11-17(15-22)19(14-18)26(27)28/h5-7,9-12,14H,2-4,8,13H2,1H3
• InChIKey: VBWBPSVGHFGWHP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 97.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[(4-hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile (CID 44529028) is 4-[(4-hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile.

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

The canonical SMILES for 4-[(4-hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile is CCCCCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccccc1.

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

The InChIKey is VBWBPSVGHFGWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-2-3-4-8-13-25-20(16-9-6-5-7-10-16)23-24-21(25)29-18-12-11-17(15-22)19(14-18)26(27)28/h5-7,9-12,14H,2-4,8,13H2,1H3.

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

4-[(4-hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile has a molecular weight of 407.50 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-hexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44529028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).