3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

C15H14N4OS — CID 4996058

IUPAC3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESO=c1c2c3c(sc2nnn1Cc1ccccn1)CCCC3
InChIInChI=1S/C15H14N4OS/c20-15-13-11-6-1-2-7-12(11)21-14(13)17-18-19(15)9-10-5-3-4-8-16-10/h3-5,8H,1-2,6-7,9H2
InChIKeyCJMPJNYRQZKUNZ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.18
Rot. Bonds2

About 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 4996058) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID4996058
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESO=c1c2c3c(sc2nnn1Cc1ccccn1)CCCC3
InChIInChI=1S/C15H14N4OS/c20-15-13-11-6-1-2-7-12(11)21-14(13)17-18-19(15)9-10-5-3-4-8-16-10/h3-5,8H,1-2,6-7,9H2
InChIKeyCJMPJNYRQZKUNZ-UHFFFAOYSA-N
XLogP2.18
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one with MolForge

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Related Compounds

2-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)ethyl]isoindole-1,3-dione
CID 21000367
4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoate
CID 4150973
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)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878
3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 1434644
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
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
CID 1179008
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 23799036
7-(cyclooctylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45193016
4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3153385

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 4996058) is 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is O=c1c2c3c(sc2nnn1Cc1ccccn1)CCCC3.
What is the InChIKey of 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is CJMPJNYRQZKUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c20-15-13-11-6-1-2-7-12(11)21-14(13)17-18-19(15)9-10-5-3-4-8-16-10/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 298.37 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 4996058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).