7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C14H11N5O2S2 — CID 23605062

IUPAC7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=C(CSc1nn2c(=O)cnnc2s1)N1CCc2ccccc21
InChIInChI=1S/C14H11N5O2S2/c20-11-7-15-16-13-19(11)17-14(23-13)22-8-12(21)18-6-5-9-3-1-2-4-10(9)18/h1-4,7H,5-6,8H2
InChIKeyVJROOZCYPZVOKU-UHFFFAOYSA-N
MW345.41 g/mol
LogP1.23
Rot. Bonds3

About 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 23605062) has the molecular formula C14H11N5O2S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID23605062
Molecular FormulaC14H11N5O2S2
Molecular Weight345.41 g/mol
Exact Mass345.04
IUPAC Name7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=C(CSc1nn2c(=O)cnnc2s1)N1CCc2ccccc21
InChIInChI=1S/C14H11N5O2S2/c20-11-7-15-16-13-19(11)17-14(23-13)22-8-12(21)18-6-5-9-3-1-2-4-10(9)18/h1-4,7H,5-6,8H2
InChIKeyVJROOZCYPZVOKU-UHFFFAOYSA-N
XLogP1.23
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 23605062) is 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is O=C(CSc1nn2c(=O)cnnc2s1)N1CCc2ccccc21.
What is the InChIKey of 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is VJROOZCYPZVOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S2/c20-11-7-15-16-13-19(11)17-14(23-13)22-8-12(21)18-6-5-9-3-1-2-4-10(9)18/h1-4,7H,5-6,8H2.
What are the key properties of 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 345.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 23605062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).