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

C16H21N3O2S — CID 4103842

IUPAC7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C16H21N3O2S/c1-9(20)8-19-15(21)13-11-6-5-10(16(2,3)4)7-12(11)22-14(13)17-18-19/h10H,5-8H2,1-4H3
InChIKeyWFGCFWRGYKEMQQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.59
Rot. Bonds2

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

7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 4103842) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

Compound Name7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
PubChem CID4103842
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
SMILESCC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C16H21N3O2S/c1-9(20)8-19-15(21)13-11-6-5-10(16(2,3)4)7-12(11)22-14(13)17-18-19/h10H,5-8H2,1-4H3
InChIKeyWFGCFWRGYKEMQQ-UHFFFAOYSA-N
XLogP2.59
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The IUPAC name of 7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 4103842) is 7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.
What is the SMILES notation for 7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The canonical SMILES for 7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is CC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3.
What is the InChIKey of 7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
The InChIKey is WFGCFWRGYKEMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-9(20)8-19-15(21)13-11-6-5-10(16(2,3)4)7-12(11)22-14(13)17-18-19/h10H,5-8H2,1-4H3.
What are the key properties of 7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?
7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 319.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 4103842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).