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

C27H28N6O3S — CID 42746916

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

1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 42746916) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 42746916
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
• SMILES: Cc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C27H28N6O3S/c1-18(2)21-7-9-22(10-8-21)29-26(34)28-16-25-30-31-27(37-17-20-6-4-5-19(3)15-20)32(25)23-11-13-24(14-12-23)33(35)36/h4-15,18H,16-17H2,1-3H3,(H2,28,29,34)
• InChIKey: MZUQEGONHDCITR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	6.22
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-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea?

The IUPAC name of 1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea (CID 42746916) is 1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea.

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

The canonical SMILES for 1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea is Cc1cccc(CSc2nnc(CNC(=O)Nc3ccc(C(C)C)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is MZUQEGONHDCITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-18(2)21-7-9-22(10-8-21)29-26(34)28-16-25-30-31-27(37-17-20-6-4-5-19(3)15-20)32(25)23-11-13-24(14-12-23)33(35)36/h4-15,18H,16-17H2,1-3H3,(H2,28,29,34).

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

1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 516.63 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 42746916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).