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

C17H15N5O2S — CID 662679

IUPAC6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1OC
InChIInChI=1S/C17H15N5O2S/c1-23-14-7-6-11(9-15(14)24-2)13-10-25-17-20-19-16(22(17)21-13)12-5-3-4-8-18-12/h3-9H,10H2,1-2H3
InChIKeyYSXIVTXRNGIMPF-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.72
Rot. Bonds4

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

6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 662679) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID662679
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1OC
InChIInChI=1S/C17H15N5O2S/c1-23-14-7-6-11(9-15(14)24-2)13-10-25-17-20-19-16(22(17)21-13)12-5-3-4-8-18-12/h3-9H,10H2,1-2H3
InChIKeyYSXIVTXRNGIMPF-UHFFFAOYSA-N
XLogP2.72
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 662679) is 6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is YSXIVTXRNGIMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-23-14-7-6-11(9-15(14)24-2)13-10-25-17-20-19-16(22(17)21-13)12-5-3-4-8-18-12/h3-9H,10H2,1-2H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 353.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 662679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).