3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

C10H11N3OS — CID 937062

IUPAC3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCn1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C10H11N3OS/c1-13-10(14)8-6-4-2-3-5-7(6)15-9(8)11-12-13/h2-5H2,1H3
InChIKeyJRNMITOICVFZHK-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.27
Rot. Bonds

About 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 937062) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID937062
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCn1nnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C10H11N3OS/c1-13-10(14)8-6-4-2-3-5-7(6)15-9(8)11-12-13/h2-5H2,1H3
InChIKeyJRNMITOICVFZHK-UHFFFAOYSA-N
XLogP1.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetate
CID 4105727
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)butanoic acid
CID 82019422
2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione
CID 21000367
ethyl 2-(3-oxo-8-thia-4,5,6-triazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-4-yl)acetate
CID 57341693
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4996058
4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
CID 4150973
(2S)-N-(2,6-diethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)propanamide
CID 7540843
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
3-(2-oxo-2-thiophen-2-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 7540776
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
3-methyl-2-[(1-propyltetrazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8570447

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 937062) is 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is Cn1nnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is JRNMITOICVFZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-13-10(14)8-6-4-2-3-5-7(6)15-9(8)11-12-13/h2-5H2,1H3.
What are the key properties of 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 221.28 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 937062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).