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

C18H15N5O4S — CID 44528997

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

4-[[5-(3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (PubChem CID 44528997) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

• Compound Name: 4-[[5-(3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
• PubChem CID: 44528997
• Molecular Formula: C18H15N5O4S
• Molecular Weight: 397.42 g/mol
• Exact Mass: 397.08
• IUPAC Name: 4-[[5-(3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile
• SMILES: COc1cc(OC)cc(-c2nnc(Sc3ccc(C#N)c([N+](=O)[O-])c3)n2C)c1
• InChI: InChI=1S/C18H15N5O4S/c1-22-17(12-6-13(26-2)8-14(7-12)27-3)20-21-18(22)28-15-5-4-11(10-19)16(9-15)23(24)25/h4-9H,1-3H3
• InChIKey: DYKFCWQQUISJGG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 116.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.42
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

The IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile (CID 44528997) is 4-[[5-(3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile.

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

The canonical SMILES for 4-[[5-(3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is COc1cc(OC)cc(-c2nnc(Sc3ccc(C#N)c([N+](=O)[O-])c3)n2C)c1.

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

The InChIKey is DYKFCWQQUISJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-22-17(12-6-13(26-2)8-14(7-12)27-3)20-21-18(22)28-15-5-4-11(10-19)16(9-15)23(24)25/h4-9H,1-3H3.

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

4-[[5-(3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile has a molecular weight of 397.42 g/mol, XLogP of 3.43, 6 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 44528997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).