2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

C16H20N4OS — CID 6457634

IUPAC2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCCc1nnc(SCC(=O)N2CCc3ccccc32)n1CC
InChIInChI=1S/C16H20N4OS/c1-3-14-17-18-16(19(14)4-2)22-11-15(21)20-10-9-12-7-5-6-8-13(12)20/h5-8H,3-4,9-11H2,1-2H3
InChIKeyKZCCUNYJKAHGJV-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.54
Rot. Bonds5

About 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone

2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 6457634) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID6457634
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCCc1nnc(SCC(=O)N2CCc3ccccc32)n1CC
InChIInChI=1S/C16H20N4OS/c1-3-14-17-18-16(19(14)4-2)22-11-15(21)20-10-9-12-7-5-6-8-13(12)20/h5-8H,3-4,9-11H2,1-2H3
InChIKeyKZCCUNYJKAHGJV-UHFFFAOYSA-N
XLogP2.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)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 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone (CID 6457634) is 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is CCc1nnc(SCC(=O)N2CCc3ccccc32)n1CC.
What is the InChIKey of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is KZCCUNYJKAHGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-3-14-17-18-16(19(14)4-2)22-11-15(21)20-10-9-12-7-5-6-8-13(12)20/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone?
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 316.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 6457634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).