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

C25H26N6O2S — CID 142471678

IUPAC3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCS(=O)(=O)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H26N6O2S/c1-34(32,33)21-8-4-6-18(12-21)13-24-29-30-25(31(24)11-5-7-20-16-26-17-28-20)14-19-15-27-23-10-3-2-9-22(19)23/h2-4,6,8-10,12,15-17,27H,5,7,11,13-14H2,1H3,(H,26,28)
InChIKeyHRNJHPQOHAYYJI-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.70
Rot. Bonds9

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

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471678) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471678
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESCS(=O)(=O)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H26N6O2S/c1-34(32,33)21-8-4-6-18(12-21)13-24-29-30-25(31(24)11-5-7-20-16-26-17-28-20)14-19-15-27-23-10-3-2-9-22(19)23/h2-4,6,8-10,12,15-17,27H,5,7,11,13-14H2,1H3,(H,26,28)
InChIKeyHRNJHPQOHAYYJI-UHFFFAOYSA-N
XLogP3.70
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471678) is 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is CS(=O)(=O)c1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is HRNJHPQOHAYYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-34(32,33)21-8-4-6-18(12-21)13-24-29-30-25(31(24)11-5-7-20-16-26-17-28-20)14-19-15-27-23-10-3-2-9-22(19)23/h2-4,6,8-10,12,15-17,27H,5,7,11,13-14H2,1H3,(H,26,28).
What are the key properties of 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 474.59 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methylsulfonylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).