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

C31H26F2N6O3S — CID 4004931

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

1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea (PubChem CID 4004931) has the molecular formula C31H26F2N6O3S and a molecular weight of 600.65 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
• PubChem CID: 4004931
• Molecular Formula: C31H26F2N6O3S
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.18
• IUPAC Name: 1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
• SMILES: Cc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C31H26F2N6O3S/c1-20-6-5-9-22(16-20)19-43-31-37-36-29(38(31)24-11-13-25(14-12-24)39(41)42)28(17-21-7-3-2-4-8-21)35-30(40)34-23-10-15-26(32)27(33)18-23/h2-16,18,28H,17,19H2,1H3,(H2,34,35,40)
• InChIKey: GKCJNSCVGZXOEW-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	7.16
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-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?

The IUPAC name of 1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea (CID 4004931) is 1-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea?

The canonical SMILES for 1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is Cc1cccc(CSc2nnc(C(Cc3ccccc3)NC(=O)Nc3ccc(F)c(F)c3)n2-c2ccc([N+](=O)[O-])cc2)c1.

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

The InChIKey is GKCJNSCVGZXOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O3S/c1-20-6-5-9-22(16-20)19-43-31-37-36-29(38(31)24-11-13-25(14-12-24)39(41)42)28(17-21-7-3-2-4-8-21)35-30(40)34-23-10-15-26(32)27(33)18-23/h2-16,18,28H,17,19H2,1H3,(H2,34,35,40).

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

1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea has a molecular weight of 600.65 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea is sourced from PubChem (CID 4004931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).