3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one

C16H11N3O2S — CID 118706324

IUPAC3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one
SMILESCOc1ccc(-n2nnc3c(sc4ccccc43)c2=O)cc1
InChIInChI=1S/C16H11N3O2S/c1-21-11-8-6-10(7-9-11)19-16(20)15-14(17-18-19)12-4-2-3-5-13(12)22-15/h2-9H,1H3
InChIKeyTXJRUBBWHOHORI-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.00
Rot. Bonds2

About 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one

3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one (PubChem CID 118706324) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one
PubChem CID118706324
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one
SMILESCOc1ccc(-n2nnc3c(sc4ccccc43)c2=O)cc1
InChIInChI=1S/C16H11N3O2S/c1-21-11-8-6-10(7-9-11)19-16(20)15-14(17-18-19)12-4-2-3-5-13(12)22-15/h2-9H,1H3
InChIKeyTXJRUBBWHOHORI-UHFFFAOYSA-N
XLogP3.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one (CID 118706324) is 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one is COc1ccc(-n2nnc3c(sc4ccccc43)c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one?
The InChIKey is TXJRUBBWHOHORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-21-11-8-6-10(7-9-11)19-16(20)15-14(17-18-19)12-4-2-3-5-13(12)22-15/h2-9H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one?
3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one has a molecular weight of 309.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-[1]benzothiolo[3,2-d]triazin-4-one is sourced from PubChem (CID 118706324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).