3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole

C23H22N6S — CID 163819977

About 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole

3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 163819977) has the molecular formula C23H22N6S and a molecular weight of 414.54 g/mol. Its IUPAC name is 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

• Compound Name: 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole
• PubChem CID: 163819977
• Molecular Formula: C23H22N6S
• Molecular Weight: 414.54 g/mol
• Exact Mass: 414.16
• IUPAC Name: 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole
• SMILES: Cc1ccc(Sc2nnc(-c3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1
• InChI: InChI=1S/C23H22N6S/c1-16-8-10-18(11-9-16)30-23-28-27-22(20-14-25-21-7-3-2-6-19(20)21)29(23)12-4-5-17-13-24-15-26-17/h2-3,6-11,13-15,25H,4-5,12H2,1H3,(H,24,26)
• InChIKey: JTPNUDYVCJCQBY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole?

The IUPAC name of 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole (CID 163819977) is 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole.

What is the SMILES notation for 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole?

The canonical SMILES for 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole is Cc1ccc(Sc2nnc(-c3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)cc1.

What is the InChIKey of 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole?

The InChIKey is JTPNUDYVCJCQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6S/c1-16-8-10-18(11-9-16)30-23-28-27-22(20-14-25-21-7-3-2-6-19(20)21)29(23)12-4-5-17-13-24-15-26-17/h2-3,6-11,13-15,25H,4-5,12H2,1H3,(H,24,26).

What are the key properties of 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole?

3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 414.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(1H-imidazol-5-yl)propyl]-5-(4-methylphenyl)sulfanyl-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 163819977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).