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

C13H14N4OS — CID 42890172

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H14N4OS/c1-9-6-10-4-2-3-5-11(10)17(9)12(18)7-19-13-14-8-15-16-13/h2-5,8-9H,6-7H2,1H3,(H,14,15,16)
InChIKeyVJIBDYXAYFYYOB-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.87
Rot. Bonds3

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

1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 42890172) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID42890172
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1ncn[nH]1
InChIInChI=1S/C13H14N4OS/c1-9-6-10-4-2-3-5-11(10)17(9)12(18)7-19-13-14-8-15-16-13/h2-5,8-9H,6-7H2,1H3,(H,14,15,16)
InChIKeyVJIBDYXAYFYYOB-UHFFFAOYSA-N
XLogP1.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone with MolForge

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 8010779
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2370472
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7558396
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 43249830
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493339
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42493337
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706887
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2028772
2-(1-ethyltetrazol-5-yl)sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 855242

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 42890172) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CC1Cc2ccccc2N1C(=O)CSc1ncn[nH]1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is VJIBDYXAYFYYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9-6-10-4-2-3-5-11(10)17(9)12(18)7-19-13-14-8-15-16-13/h2-5,8-9H,6-7H2,1H3,(H,14,15,16).
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 274.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 42890172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).