6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C14H16N4O2S — CID 706773

IUPAC6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2
InChIInChI=1S/C14H16N4O2S/c1-4-13-15-16-14-18(13)17-10(8-21-14)9-5-6-11(19-2)12(7-9)20-3/h5-7H,4,8H2,1-3H3
InChIKeyYLKUUASGZWJHLY-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.22
Rot. Bonds4

About 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 706773) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID706773
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2
InChIInChI=1S/C14H16N4O2S/c1-4-13-15-16-14-18(13)17-10(8-21-14)9-5-6-11(19-2)12(7-9)20-3/h5-7H,4,8H2,1-3H3
InChIKeyYLKUUASGZWJHLY-UHFFFAOYSA-N
XLogP2.22
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 706773) is 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is YLKUUASGZWJHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-4-13-15-16-14-18(13)17-10(8-21-14)9-5-6-11(19-2)12(7-9)20-3/h5-7H,4,8H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 304.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 706773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).