3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

C25H30FN5O2S — CID 37016178

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 37016178) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 37016178
• Molecular Formula: C25H30FN5O2S
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.21
• IUPAC Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C25H30FN5O2S/c1-2-33-22-10-6-20(7-11-22)24-27-28-25(34)31(24)15-12-23(32)30-14-3-13-29(16-17-30)18-19-4-8-21(26)9-5-19/h4-11H,2-3,12-18H2,1H3,(H,28,34)
• InChIKey: WMPUCKFUVYTSLV-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 66.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 37016178) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(Cc3ccc(F)cc3)CC2)cc1.

What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is WMPUCKFUVYTSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-2-33-22-10-6-20(7-11-22)24-27-28-25(34)31(24)15-12-23(32)30-14-3-13-29(16-17-30)18-19-4-8-21(26)9-5-19/h4-11H,2-3,12-18H2,1H3,(H,28,34).

What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one?

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 483.61 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 37016178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).