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

C15H21N3OS — CID 3533395

IUPAC7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCCn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C15H21N3OS/c1-5-18-14(19)12-10-7-6-9(15(2,3)4)8-11(10)20-13(12)16-17-18/h9H,5-8H2,1-4H3
InChIKeyPWJBNIXMXKVVOS-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.02
Rot. Bonds1

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

7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 3533395) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID3533395
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCCn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C15H21N3OS/c1-5-18-14(19)12-10-7-6-9(15(2,3)4)8-11(10)20-13(12)16-17-18/h9H,5-8H2,1-4H3
InChIKeyPWJBNIXMXKVVOS-UHFFFAOYSA-N
XLogP3.02
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1426292
(7S)-7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426397
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
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
2-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N,N-dipropylacetamide
CID 7540610
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-cyclopentylacetamide
CID 3227921
(7S)-7-tert-butyl-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426391
(7R)-7-tert-butyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426414
(7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 7453942
2-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]methyl]benzonitrile
CID 7746977
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(4-methoxyphenyl)acetamide
CID 3227903

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 3533395) is 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is CCn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3.
What is the InChIKey of 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is PWJBNIXMXKVVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-5-18-14(19)12-10-7-6-9(15(2,3)4)8-11(10)20-13(12)16-17-18/h9H,5-8H2,1-4H3.
What are the key properties of 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 291.42 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 3533395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).