2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

C18H16N4O3S — CID 2044846

About 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 2044846) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
• PubChem CID: 2044846
• Molecular Formula: C18H16N4O3S
• Molecular Weight: 368.42 g/mol
• Exact Mass: 368.09
• IUPAC Name: 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
• SMILES: Cc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2C)cc1
• InChI: InChI=1S/C18H16N4O3S/c1-12-3-5-14(6-4-12)17-19-20-18(21(17)2)26-11-16(23)13-7-9-15(10-8-13)22(24)25/h3-10H,11H2,1-2H3
• InChIKey: CCTUZSRRZMRUJH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 90.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.42
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?

The IUPAC name of 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 2044846) is 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

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

The canonical SMILES for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is Cc1ccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2C)cc1.

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

The InChIKey is CCTUZSRRZMRUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-12-3-5-14(6-4-12)17-19-20-18(21(17)2)26-11-16(23)13-7-9-15(10-8-13)22(24)25/h3-10H,11H2,1-2H3.

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

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 368.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 2044846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).