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

C13H14N4OS — CID 941675

IUPAC1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCc3ccccc32)n[nH]1
InChIInChI=1S/C13H14N4OS/c1-9-14-13(16-15-9)19-8-12(18)17-7-6-10-4-2-3-5-11(10)17/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyAMGIERXBNXMGNZ-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.79
Rot. Bonds3

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

1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 941675) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID941675
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCc3ccccc32)n[nH]1
InChIInChI=1S/C13H14N4OS/c1-9-14-13(16-15-9)19-8-12(18)17-7-6-10-4-2-3-5-11(10)17/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKeyAMGIERXBNXMGNZ-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 941675) is 1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2CCc3ccccc32)n[nH]1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is AMGIERXBNXMGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9-14-13(16-15-9)19-8-12(18)17-7-6-10-4-2-3-5-11(10)17/h2-5H,6-8H2,1H3,(H,14,15,16).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 274.35 g/mol, XLogP of 1.79, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 941675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).