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

C15H14N4O3S2 — CID 7519897

IUPAC7-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCOc1ccc(C(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C15H14N4O3S2/c1-3-22-11-6-4-10(5-7-11)12(20)8-23-15-18-19-13(21)9(2)16-17-14(19)24-15/h4-7H,3,8H2,1-2H3
InChIKeyQQBBBDVXAMCKTB-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.23
Rot. Bonds6

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

7-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7519897) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 7-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7519897
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC Name7-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCCOc1ccc(C(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C15H14N4O3S2/c1-3-22-11-6-4-10(5-7-11)12(20)8-23-15-18-19-13(21)9(2)16-17-14(19)24-15/h4-7H,3,8H2,1-2H3
InChIKeyQQBBBDVXAMCKTB-UHFFFAOYSA-N
XLogP2.23
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-ethoxyphenyl)-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-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7519897) is 7-[2-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CCOc1ccc(C(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1.
What is the InChIKey of 7-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is QQBBBDVXAMCKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-3-22-11-6-4-10(5-7-11)12(20)8-23-15-18-19-13(21)9(2)16-17-14(19)24-15/h4-7H,3,8H2,1-2H3.
What are the key properties of 7-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 362.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7519897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).