6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione

C11H8N6O3S — CID 2343815

IUPAC6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCn2nnc3ccccc3c2=O)c(=O)[nH]1
InChIInChI=1S/C11H8N6O3S/c18-8-9(14-15-11(20)12-8)21-5-17-10(19)6-3-1-2-4-7(6)13-16-17/h1-4H,5H2,(H2,12,15,18,20)
InChIKeyXILOROJOPGKKQC-UHFFFAOYSA-N
MW304.29 g/mol
LogP-0.69
Rot. Bonds3

About 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione

6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 2343815) has the molecular formula C11H8N6O3S and a molecular weight of 304.29 g/mol. Its IUPAC name is 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID2343815
Molecular FormulaC11H8N6O3S
Molecular Weight304.29 g/mol
Exact Mass304.04
IUPAC Name6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(SCn2nnc3ccccc3c2=O)c(=O)[nH]1
InChIInChI=1S/C11H8N6O3S/c18-8-9(14-15-11(20)12-8)21-5-17-10(19)6-3-1-2-4-7(6)13-16-17/h1-4H,5H2,(H2,12,15,18,20)
InChIKeyXILOROJOPGKKQC-UHFFFAOYSA-N
XLogP-0.69
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2661385
3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2418811
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4814680
3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43027757
3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2078649
3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 7149505
3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43250412
3-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]-1,2,3-benzotriazin-4-one
CID 7529241

Frequently Asked Questions

What is the IUPAC name of 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione (CID 2343815) is 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(SCn2nnc3ccccc3c2=O)c(=O)[nH]1.
What is the InChIKey of 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is XILOROJOPGKKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O3S/c18-8-9(14-15-11(20)12-8)21-5-17-10(19)6-3-1-2-4-7(6)13-16-17/h1-4H,5H2,(H2,12,15,18,20).
What are the key properties of 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione?
6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 304.29 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 2343815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).