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

C19H21N5O2S2 — CID 4881226

IUPAC3-tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC1Cc2ccccc2N1C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1
InChIInChI=1S/C19H21N5O2S2/c1-11-9-12-7-5-6-8-13(12)23(11)14(25)10-27-18-22-24-16(26)15(19(2,3)4)20-21-17(24)28-18/h5-8,11H,9-10H2,1-4H3
InChIKeyWWQMLNKAEWFINK-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.91
Rot. Bonds3

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

3-tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 4881226) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID4881226
Molecular FormulaC19H21N5O2S2
Molecular Weight415.54 g/mol
Exact Mass415.11
IUPAC Name3-tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC1Cc2ccccc2N1C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1
InChIInChI=1S/C19H21N5O2S2/c1-11-9-12-7-5-6-8-13(12)23(11)14(25)10-27-18-22-24-16(26)15(19(2,3)4)20-21-17(24)28-18/h5-8,11H,9-10H2,1-4H3
InChIKeyWWQMLNKAEWFINK-UHFFFAOYSA-N
XLogP2.91
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[2-(2-methyl-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 3-tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 4881226) is 3-tert-butyl-7-[2-(2-methyl-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 3-tert-butyl-7-[2-(2-methyl-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 3-tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC1Cc2ccccc2N1C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1.
What is the InChIKey of 3-tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is WWQMLNKAEWFINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-11-9-12-7-5-6-8-13(12)23(11)14(25)10-27-18-22-24-16(26)15(19(2,3)4)20-21-17(24)28-18/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 3-tert-butyl-7-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-[2-(2-methyl-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 415.54 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[2-(2-methyl-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 4881226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).