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

C17H16BrN3OS — CID 4194371

IUPAC3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC1CCc2c(sc3nnn(Cc4cccc(Br)c4)c(=O)c23)C1
InChIInChI=1S/C17H16BrN3OS/c1-10-5-6-13-14(7-10)23-16-15(13)17(22)21(20-19-16)9-11-3-2-4-12(18)8-11/h2-4,8,10H,5-7,9H2,1H3
InChIKeyDKGCZIHCWQWFDD-UHFFFAOYSA-N
MW390.31 g/mol
LogP3.79
Rot. Bonds2

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

3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 4194371) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID4194371
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC1CCc2c(sc3nnn(Cc4cccc(Br)c4)c(=O)c23)C1
InChIInChI=1S/C17H16BrN3OS/c1-10-5-6-13-14(7-10)23-16-15(13)17(22)21(20-19-16)9-11-3-2-4-12(18)8-11/h2-4,8,10H,5-7,9H2,1H3
InChIKeyDKGCZIHCWQWFDD-UHFFFAOYSA-N
XLogP3.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1193790
(7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733656
(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733639
(7S)-3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1193193
3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 2944829
(7R)-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733644
(7R)-7-tert-butyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426414
propan-2-yl 4-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzoate
CID 1194039
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(3-methylphenyl)acetamide
CID 2793203
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
(7S)-7-methyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1194025
7-methyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 4117531

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of 3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 4194371) is 3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is CC1CCc2c(sc3nnn(Cc4cccc(Br)c4)c(=O)c23)C1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is DKGCZIHCWQWFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-10-5-6-13-14(7-10)23-16-15(13)17(22)21(20-19-16)9-11-3-2-4-12(18)8-11/h2-4,8,10H,5-7,9H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 390.31 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 4194371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).