1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C12H12N4OS — CID 712213

IUPAC1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCc2ccccc21
InChIInChI=1S/C12H12N4OS/c17-11(7-18-12-13-8-14-15-12)16-6-5-9-3-1-2-4-10(9)16/h1-4,8H,5-7H2,(H,13,14,15)
InChIKeyPPUDGHYLORRMDI-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.49
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 712213) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID712213
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1CCc2ccccc21
InChIInChI=1S/C12H12N4OS/c17-11(7-18-12-13-8-14-15-12)16-6-5-9-3-1-2-4-10(9)16/h1-4,8H,5-7H2,(H,13,14,15)
InChIKeyPPUDGHYLORRMDI-UHFFFAOYSA-N
XLogP1.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone 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 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 712213) is 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is PPUDGHYLORRMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c17-11(7-18-12-13-8-14-15-12)16-6-5-9-3-1-2-4-10(9)16/h1-4,8H,5-7H2,(H,13,14,15).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 260.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 712213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).