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

C15H14N4O2S2 — CID 7519895

IUPAC7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCc1ccc(C(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C15H14N4O2S2/c1-3-10-4-6-11(7-5-10)12(20)8-22-15-18-19-13(21)9(2)16-17-14(19)23-15/h4-7H,3,8H2,1-2H3
InChIKeyQMYUIYBRIVLVSU-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.39
Rot. Bonds5

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

7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7519895) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7519895
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Name7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCc1ccc(C(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C15H14N4O2S2/c1-3-10-4-6-11(7-5-10)12(20)8-22-15-18-19-13(21)9(2)16-17-14(19)23-15/h4-7H,3,8H2,1-2H3
InChIKeyQMYUIYBRIVLVSU-UHFFFAOYSA-N
XLogP2.39
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 978872
3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202409
N-(3,5-dimethylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7202421
7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7520006
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 43981270
6-[2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2127340
N-(2,5-dimethoxyphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 24891906
7-[2-(4-hydroxyphenyl)ethyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554538
3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-(4-methylphenyl)-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680493
1-(4-ethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2618324
3-benzyl-7-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519960
3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 3323556

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7519895) is 7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CCc1ccc(C(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1.
What is the InChIKey of 7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is QMYUIYBRIVLVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-3-10-4-6-11(7-5-10)12(20)8-22-15-18-19-13(21)9(2)16-17-14(19)23-15/h4-7H,3,8H2,1-2H3.
What are the key properties of 7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 346.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7519895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).