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

C18H16N4O2S — CID 4558271

IUPAC6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(-c2nnc3n2N=C(c2cccc(OC)c2)CS3)cc1
InChIInChI=1S/C18H16N4O2S/c1-23-14-8-6-12(7-9-14)17-19-20-18-22(17)21-16(11-25-18)13-4-3-5-15(10-13)24-2/h3-10H,11H2,1-2H3
InChIKeyBRUXXHOMHRXNMV-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.32
Rot. Bonds4

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

6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4558271) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4558271
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(-c2nnc3n2N=C(c2cccc(OC)c2)CS3)cc1
InChIInChI=1S/C18H16N4O2S/c1-23-14-8-6-12(7-9-14)17-19-20-18-22(17)21-16(11-25-18)13-4-3-5-15(10-13)24-2/h3-10H,11H2,1-2H3
InChIKeyBRUXXHOMHRXNMV-UHFFFAOYSA-N
XLogP3.32
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4558271) is 6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(-c2nnc3n2N=C(c2cccc(OC)c2)CS3)cc1.
What is the InChIKey of 6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BRUXXHOMHRXNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-23-14-8-6-12(7-9-14)17-19-20-18-22(17)21-16(11-25-18)13-4-3-5-15(10-13)24-2/h3-10H,11H2,1-2H3.
What are the key properties of 6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 352.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4558271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).