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

C25H31N5O3S — CID 55955669

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

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55955669) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(4-methoxyphenyl)-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-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 55955669
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1
• InChI: InChI=1S/C25H31N5O3S/c1-3-33-22-9-5-19(6-10-22)24-26-27-25(34)30(24)16-13-23(31)29-15-4-14-28(17-18-29)20-7-11-21(32-2)12-8-20/h5-12H,3-4,13-18H2,1-2H3,(H,27,34)
• InChIKey: STDKUBKDBSBLCE-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 75.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-methoxyphenyl)-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-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one (CID 55955669) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1.

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

The InChIKey is STDKUBKDBSBLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-3-33-22-9-5-19(6-10-22)24-26-27-25(34)30(24)16-13-23(31)29-15-4-14-28(17-18-29)20-7-11-21(32-2)12-8-20/h5-12H,3-4,13-18H2,1-2H3,(H,27,34).

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

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 481.62 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55955669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).