2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one

C12H8N6OS2 — CID 10615326

IUPAC2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one
SMILESO=C1CSC(CSc2nnc3c4ccccc4nnn23)=N1
InChIInChI=1S/C12H8N6OS2/c19-9-5-20-10(13-9)6-21-12-16-15-11-7-3-1-2-4-8(7)14-17-18(11)12/h1-4H,5-6H2
InChIKeyXFQJWTAKRIWTDQ-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.44
Rot. Bonds3

About 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one

2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one (PubChem CID 10615326) has the molecular formula C12H8N6OS2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one
PubChem CID10615326
Molecular FormulaC12H8N6OS2
Molecular Weight316.37 g/mol
Exact Mass316.02
IUPAC Name2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one
SMILESO=C1CSC(CSc2nnc3c4ccccc4nnn23)=N1
InChIInChI=1S/C12H8N6OS2/c19-9-5-20-10(13-9)6-21-12-16-15-11-7-3-1-2-4-8(7)14-17-18(11)12/h1-4H,5-6H2
InChIKeyXFQJWTAKRIWTDQ-UHFFFAOYSA-N
XLogP1.44
TPSA85.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one with MolForge

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Related Compounds

3'-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanyl)spiro[1,3-dithiolane-2,4'-5,6,7,8-tetrahydrochromene]-2'-amine
CID 10575203
3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 166600575
3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 7149505
2-([1,2,4]triazolo[4,3-c]quinazolin-3-ylsulfanyl)acetic acid
CID 2476033
1-(4-fluorophenyl)-2-(tetrazolo[1,5-c]quinazolin-5-ylsulfanyl)ethanone
CID 5312029
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 29386280
1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493558
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-bromo-1,2,3-benzotriazin-4-one
CID 141391394
3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 2128690
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335

Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one?
The IUPAC name of 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one (CID 10615326) is 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one.
What is the SMILES notation for 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one?
The canonical SMILES for 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one is O=C1CSC(CSc2nnc3c4ccccc4nnn23)=N1.
What is the InChIKey of 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one?
The InChIKey is XFQJWTAKRIWTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6OS2/c19-9-5-20-10(13-9)6-21-12-16-15-11-7-3-1-2-4-8(7)14-17-18(11)12/h1-4H,5-6H2.
What are the key properties of 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one?
2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one has a molecular weight of 316.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[4,3-c][1,2,3]benzotriazin-3-ylsulfanylmethyl)-1,3-thiazol-4-one is sourced from PubChem (CID 10615326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).