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

C27H28N6O4S — CID 42746817

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

1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 42746817) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
• PubChem CID: 42746817
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: 1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
• SMILES: CCOc1ccc(NC(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H28N6O4S/c1-4-37-24-14-8-21(9-15-24)29-26(34)28-19(3)25-30-31-27(38-17-20-7-5-6-18(2)16-20)32(25)22-10-12-23(13-11-22)33(35)36/h5-16,19H,4,17H2,1-3H3,(H2,28,29,34)
• InChIKey: NMZFNJWPWRTUIC-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 42746817) is 1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea.

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

The canonical SMILES for 1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea is CCOc1ccc(NC(=O)NC(C)c2nnc(SCc3cccc(C)c3)n2-c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is NMZFNJWPWRTUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-4-37-24-14-8-21(9-15-24)29-26(34)28-19(3)25-30-31-27(38-17-20-7-5-6-18(2)16-20)32(25)22-10-12-23(13-11-22)33(35)36/h5-16,19H,4,17H2,1-3H3,(H2,28,29,34).

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

1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 532.63 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 42746817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).