3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one

C23H20N4O3S — CID 4165537

IUPAC3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESCCCCOc1ccc(-c2nnc3n2NC(c2cc4ccccc4oc2=O)=CS3)cc1
InChIInChI=1S/C23H20N4O3S/c1-2-3-12-29-17-10-8-15(9-11-17)21-24-25-23-27(21)26-19(14-31-23)18-13-16-6-4-5-7-20(16)30-22(18)28/h4-11,13-14,26H,2-3,12H2,1H3
InChIKeyJGWOMOCPOKEWBH-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.88
Rot. Bonds6

About 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one

3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (PubChem CID 4165537) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
PubChem CID4165537
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one
SMILESCCCCOc1ccc(-c2nnc3n2NC(c2cc4ccccc4oc2=O)=CS3)cc1
InChIInChI=1S/C23H20N4O3S/c1-2-3-12-29-17-10-8-15(9-11-17)21-24-25-23-27(21)26-19(14-31-23)18-13-16-6-4-5-7-20(16)30-22(18)28/h4-11,13-14,26H,2-3,12H2,1H3
InChIKeyJGWOMOCPOKEWBH-UHFFFAOYSA-N
XLogP4.88
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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3-(4-butoxyphenyl)-6-(furan-2-yl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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CID 22588383
4-(4-butoxyphenyl)chromen-2-one
CID 102166344
3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 15263193
3-[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 808318
3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
CID 155262604
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CID 143982034

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The IUPAC name of 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one (CID 4165537) is 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one.
What is the SMILES notation for 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The canonical SMILES for 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is CCCCOc1ccc(-c2nnc3n2NC(c2cc4ccccc4oc2=O)=CS3)cc1.
What is the InChIKey of 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
The InChIKey is JGWOMOCPOKEWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-2-3-12-29-17-10-8-15(9-11-17)21-24-25-23-27(21)26-19(14-31-23)18-13-16-6-4-5-7-20(16)30-22(18)28/h4-11,13-14,26H,2-3,12H2,1H3.
What are the key properties of 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one?
3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one has a molecular weight of 432.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]chromen-2-one is sourced from PubChem (CID 4165537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).