6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one

C15H16N4O2S — CID 135427761

IUPAC6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)N2c3ccccc3CC2C)[nH]c1=O
InChIInChI=1S/C15H16N4O2S/c1-9-7-11-5-3-4-6-12(11)19(9)13(20)8-22-15-16-14(21)10(2)17-18-15/h3-6,9H,7-8H2,1-2H3,(H,16,18,21)
InChIKeyFKOZZYBLVANMAW-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.54
Rot. Bonds3

About 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one

6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135427761) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135427761
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)N2c3ccccc3CC2C)[nH]c1=O
InChIInChI=1S/C15H16N4O2S/c1-9-7-11-5-3-4-6-12(11)19(9)13(20)8-22-15-16-14(21)10(2)17-18-15/h3-6,9H,7-8H2,1-2H3,(H,16,18,21)
InChIKeyFKOZZYBLVANMAW-UHFFFAOYSA-N
XLogP1.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one (CID 135427761) is 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCC(=O)N2c3ccccc3CC2C)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is FKOZZYBLVANMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-9-7-11-5-3-4-6-12(11)19(9)13(20)8-22-15-16-14(21)10(2)17-18-15/h3-6,9H,7-8H2,1-2H3,(H,16,18,21).
What are the key properties of 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one?
6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 316.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135427761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).