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

C33H32N6O3S — CID 42747035

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

1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea (PubChem CID 42747035) has the molecular formula C33H32N6O3S and a molecular weight of 592.73 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
• PubChem CID: 42747035
• Molecular Formula: C33H32N6O3S
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.23
• IUPAC Name: 1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
• SMILES: CCc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C33H32N6O3S/c1-3-24-12-14-27(15-13-24)34-32(40)35-30(21-25-9-5-4-6-10-25)31-36-37-33(43-22-26-11-7-8-23(2)20-26)38(31)28-16-18-29(19-17-28)39(41)42/h4-20,30H,3,21-22H2,1-2H3,(H2,34,35,40)
• InChIKey: WUTBBFMWQAGXCX-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	7.44
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-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?

The IUPAC name of 1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea (CID 42747035) is 1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

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

The canonical SMILES for 1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is CCc1ccc(NC(=O)NC(Cc2ccccc2)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is WUTBBFMWQAGXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3S/c1-3-24-12-14-27(15-13-24)34-32(40)35-30(21-25-9-5-4-6-10-25)31-36-37-33(43-22-26-11-7-8-23(2)20-26)38(31)28-16-18-29(19-17-28)39(41)42/h4-20,30H,3,21-22H2,1-2H3,(H2,34,35,40).

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

1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea has a molecular weight of 592.73 g/mol, XLogP of 7.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is sourced from PubChem (CID 42747035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).