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

C25H23ClN6O3S — CID 42746808

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

1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 42746808) has the molecular formula C25H23ClN6O3S and a molecular weight of 523.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
• PubChem CID: 42746808
• Molecular Formula: C25H23ClN6O3S
• Molecular Weight: 523.02 g/mol
• Exact Mass: 522.12
• IUPAC Name: 1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
• SMILES: Cc1cccc(CSc2nnc(C(C)NC(=O)Nc3cccc(Cl)c3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C25H23ClN6O3S/c1-16-5-3-6-18(13-16)15-36-25-30-29-23(31(25)21-9-11-22(12-10-21)32(34)35)17(2)27-24(33)28-20-8-4-7-19(26)14-20/h3-14,17H,15H2,1-2H3,(H2,27,28,33)
• InChIKey: RGAIGYNBENAFTM-UHFFFAOYSA-N
• XLogP: 6.31
• 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	523.02
LogP ≤ 5	6.31
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-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea?

The IUPAC name of 1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 42746808) is 1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea.

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

The canonical SMILES for 1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea is Cc1cccc(CSc2nnc(C(C)NC(=O)Nc3cccc(Cl)c3)n2-c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is RGAIGYNBENAFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3S/c1-16-5-3-6-18(13-16)15-36-25-30-29-23(31(25)21-9-11-22(12-10-21)32(34)35)17(2)27-24(33)28-20-8-4-7-19(26)14-20/h3-14,17H,15H2,1-2H3,(H2,27,28,33).

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

1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 523.02 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 42746808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).