7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C15H14N4O2S2 — CID 7520006

IUPAC7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)c1ccc(C(=O)CSc2nn3c(=O)cnnc3s2)cc1
InChIInChI=1S/C15H14N4O2S2/c1-9(2)10-3-5-11(6-4-10)12(20)8-22-15-18-19-13(21)7-16-17-14(19)23-15/h3-7,9H,8H2,1-2H3
InChIKeyJAKOKYNASTYHEP-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.64
Rot. Bonds5

About 7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7520006) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7520006
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Name7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)c1ccc(C(=O)CSc2nn3c(=O)cnnc3s2)cc1
InChIInChI=1S/C15H14N4O2S2/c1-9(2)10-3-5-11(6-4-10)12(20)8-22-15-18-19-13(21)7-16-17-14(19)23-15/h3-7,9H,8H2,1-2H3
InChIKeyJAKOKYNASTYHEP-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7520017
N-(5-chloro-2-methylphenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7520050
N-(3-chlorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7520025
7-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7519895
2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7520021
N-(3-fluorophenyl)-2-[(4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7520018
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
2-(4-chlorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43413042
2-(2-methylpropylsulfanyl)-1-(4-propan-2-ylphenyl)ethanone
CID 43412801
2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid
CID 146004506
2-ethylsulfanyl-7-[(4-propan-2-ylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20874066
N-[(1S)-1-[4-[2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 9380271

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 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) is 7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)c1ccc(C(=O)CSc2nn3c(=O)cnnc3s2)cc1.
What is the InChIKey of 7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is JAKOKYNASTYHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-9(2)10-3-5-11(6-4-10)12(20)8-22-15-18-19-13(21)7-16-17-14(19)23-15/h3-7,9H,8H2,1-2H3.
What are the key properties of 7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 346.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7520006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).