5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole

C22H24N4S — CID 5223987

About 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole

5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole (PubChem CID 5223987) has the molecular formula C22H24N4S and a molecular weight of 376.53 g/mol. Its IUPAC name is 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole.

Molecular Properties

• Compound Name: 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
• PubChem CID: 5223987
• Molecular Formula: C22H24N4S
• Molecular Weight: 376.53 g/mol
• Exact Mass: 376.17
• IUPAC Name: 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole
• SMILES: CCCCSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)n1-c1ccccc1
• InChI: InChI=1S/C22H24N4S/c1-4-5-13-27-22-25-24-21(26(22)18-9-7-6-8-10-18)17-11-12-20-19(14-17)15(2)16(3)23-20/h6-12,14,23H,4-5,13H2,1-3H3
• InChIKey: WDSRJDTTXNFGPG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole?

The IUPAC name of 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole (CID 5223987) is 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole.

What is the SMILES notation for 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole?

The canonical SMILES for 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole is CCCCSc1nnc(-c2ccc3[nH]c(C)c(C)c3c2)n1-c1ccccc1.

What is the InChIKey of 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole?

The InChIKey is WDSRJDTTXNFGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S/c1-4-5-13-27-22-25-24-21(26(22)18-9-7-6-8-10-18)17-11-12-20-19(14-17)15(2)16(3)23-20/h6-12,14,23H,4-5,13H2,1-3H3.

What are the key properties of 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole?

5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole has a molecular weight of 376.53 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-butylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-2,3-dimethyl-1H-indole is sourced from PubChem (CID 5223987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).