3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole

C23H24N4O2S — CID 135724598

About 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole

3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 135724598) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

• Compound Name: 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
• PubChem CID: 135724598
• Molecular Formula: C23H24N4O2S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.16
• IUPAC Name: 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
• SMILES: CCOc1ccc(OCCSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1
• InChI: InChI=1S/C23H24N4O2S/c1-2-28-17-9-11-18(12-10-17)29-13-14-30-23-26-25-22(27(23)16-7-8-16)20-15-24-21-6-4-3-5-19(20)21/h3-6,9-12,15-16,24H,2,7-8,13-14H2,1H3
• InChIKey: LYQUJIJZJMKPKB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 64.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?

The IUPAC name of 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (CID 135724598) is 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.

What is the SMILES notation for 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?

The canonical SMILES for 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is CCOc1ccc(OCCSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1.

What is the InChIKey of 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?

The InChIKey is LYQUJIJZJMKPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-2-28-17-9-11-18(12-10-17)29-13-14-30-23-26-25-22(27(23)16-7-8-16)20-15-24-21-6-4-3-5-19(20)21/h3-6,9-12,15-16,24H,2,7-8,13-14H2,1H3.

What are the key properties of 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?

3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 420.54 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 135724598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).