1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea

C26H26N6O3S — CID 4570566

About 1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea

1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 4570566) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• PubChem CID: 4570566
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: 1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
• SMILES: Cc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C26H26N6O3S/c1-17-5-4-6-20(13-17)16-36-26-30-29-24(31(26)22-9-11-23(12-10-22)32(34)35)15-27-25(33)28-21-8-7-18(2)19(3)14-21/h4-14H,15-16H2,1-3H3,(H2,27,28,33)
• InChIKey: FVBIZKNETAMZTQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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 1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?

The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (CID 4570566) is 1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

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

The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is Cc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is FVBIZKNETAMZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-17-5-4-6-20(13-17)16-36-26-30-29-24(31(26)22-9-11-23(12-10-22)32(34)35)15-27-25(33)28-21-8-7-18(2)19(3)14-21/h4-14H,15-16H2,1-3H3,(H2,27,28,33).

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

1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 502.60 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-3-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 4570566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).