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

C23H22N6S — CID 142471803

IUPAC2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESc1ccc(CSc2nnc(-c3cc4ccccc4[nH]3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C23H22N6S/c1-2-7-17(8-3-1)15-30-23-28-27-22(21-13-18-9-4-5-11-20(18)26-21)29(23)12-6-10-19-14-24-16-25-19/h1-5,7-9,11,13-14,16,26H,6,10,12,15H2,(H,24,25)
InChIKeyXYDGOHNZSPQQCZ-UHFFFAOYSA-N
MW414.54 g/mol
LogP5.07
Rot. Bonds8

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

2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 142471803) has the molecular formula C23H22N6S and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
PubChem CID142471803
Molecular FormulaC23H22N6S
Molecular Weight414.54 g/mol
Exact Mass414.16
IUPAC Name2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESc1ccc(CSc2nnc(-c3cc4ccccc4[nH]3)n2CCCc2cnc[nH]2)cc1
InChIInChI=1S/C23H22N6S/c1-2-7-17(8-3-1)15-30-23-28-27-22(21-13-18-9-4-5-11-20(18)26-21)29(23)12-6-10-19-14-24-16-25-19/h1-5,7-9,11,13-14,16,26H,6,10,12,15H2,(H,24,25)
InChIKeyXYDGOHNZSPQQCZ-UHFFFAOYSA-N
XLogP5.07
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole (CID 142471803) is 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole is c1ccc(CSc2nnc(-c3cc4ccccc4[nH]3)n2CCCc2cnc[nH]2)cc1.
What is the InChIKey of 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is XYDGOHNZSPQQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6S/c1-2-7-17(8-3-1)15-30-23-28-27-22(21-13-18-9-4-5-11-20(18)26-21)29(23)12-6-10-19-14-24-16-25-19/h1-5,7-9,11,13-14,16,26H,6,10,12,15H2,(H,24,25).
What are the key properties of 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole?
2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 414.54 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzylsulfanyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 142471803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).