6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C16H14N4O2S — CID 3629419

IUPAC6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1
InChIInChI=1S/C16H14N4O2S/c1-2-21-12-7-5-11(6-8-12)13-10-23-16-18-17-15(20(16)19-13)14-4-3-9-22-14/h3-9H,2,10H2,1H3
InChIKeyBEYBXQIASVJNJQ-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.29
Rot. Bonds4

About 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3629419) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3629419
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1
InChIInChI=1S/C16H14N4O2S/c1-2-21-12-7-5-11(6-8-12)13-10-23-16-18-17-15(20(16)19-13)14-4-3-9-22-14/h3-9H,2,10H2,1H3
InChIKeyBEYBXQIASVJNJQ-UHFFFAOYSA-N
XLogP3.29
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3629419) is 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCOc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BEYBXQIASVJNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-2-21-12-7-5-11(6-8-12)13-10-23-16-18-17-15(20(16)19-13)14-4-3-9-22-14/h3-9H,2,10H2,1H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 326.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3629419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).