6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H18N4O3S — CID 662394

IUPAC6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIInChI=1S/C19H18N4O3S/c1-24-13-6-4-5-12(9-13)18-20-21-19-23(18)22-16(11-27-19)15-10-14(25-2)7-8-17(15)26-3/h4-10H,11H2,1-3H3
InChIKeyCQNPWELPYUQUKL-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.33
Rot. Bonds5

About 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 662394) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID662394
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIInChI=1S/C19H18N4O3S/c1-24-13-6-4-5-12(9-13)18-20-21-19-23(18)22-16(11-27-19)15-10-14(25-2)7-8-17(15)26-3/h4-10H,11H2,1-3H3
InChIKeyCQNPWELPYUQUKL-UHFFFAOYSA-N
XLogP3.33
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 662394) is 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is CQNPWELPYUQUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-24-13-6-4-5-12(9-13)18-20-21-19-23(18)22-16(11-27-19)15-10-14(25-2)7-8-17(15)26-3/h4-10H,11H2,1-3H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 382.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 662394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).