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

C31H27FN6O4S — CID 3892374

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

1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea (PubChem CID 3892374) has the molecular formula C31H27FN6O4S and a molecular weight of 598.66 g/mol. Its IUPAC name is 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea
• PubChem CID: 3892374
• Molecular Formula: C31H27FN6O4S
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.18
• IUPAC Name: 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H27FN6O4S/c1-42-28-10-6-5-9-26(28)33-30(39)34-27(19-21-7-3-2-4-8-21)29-35-36-31(43-20-22-11-13-23(32)14-12-22)37(29)24-15-17-25(18-16-24)38(40)41/h2-18,27H,19-20H2,1H3,(H2,33,34,39)
• InChIKey: GBBYTLPRBGGHAU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	6.72
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-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea (CID 3892374) is 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea.

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

The canonical SMILES for 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NC(Cc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is GBBYTLPRBGGHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4S/c1-42-28-10-6-5-9-26(28)33-30(39)34-27(19-21-7-3-2-4-8-21)29-35-36-31(43-20-22-11-13-23(32)14-12-22)37(29)24-15-17-25(18-16-24)38(40)41/h2-18,27H,19-20H2,1H3,(H2,33,34,39).

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

1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea has a molecular weight of 598.66 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 3892374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).