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

C17H17N3OS — CID 4691084

IUPAC3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC1CCc2c(sc3nnn(Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C17H17N3OS/c1-11-7-8-13-14(9-11)22-16-15(13)17(21)20(19-18-16)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyXAEUMHBDOPVLAI-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.03
Rot. Bonds2

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

3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 4691084) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID4691084
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC1CCc2c(sc3nnn(Cc4ccccc4)c(=O)c23)C1
InChIInChI=1S/C17H17N3OS/c1-11-7-8-13-14(9-11)22-16-15(13)17(21)20(19-18-16)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyXAEUMHBDOPVLAI-UHFFFAOYSA-N
XLogP3.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of 3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 4691084) is 3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for 3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for 3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is CC1CCc2c(sc3nnn(Cc4ccccc4)c(=O)c23)C1.
What is the InChIKey of 3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is XAEUMHBDOPVLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-11-7-8-13-14(9-11)22-16-15(13)17(21)20(19-18-16)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 311.41 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 4691084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).