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

C16H16N6O2S — CID 1402670

IUPAC6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(C)[nH]n3)SC2)c1
InChIInChI=1S/C16H16N6O2S/c1-9-6-12(18-17-9)15-19-20-16-22(15)21-13(8-25-16)11-7-10(23-2)4-5-14(11)24-3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyBDLWBVGWNXZNSU-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.35
Rot. Bonds4

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

6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 1402670) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID1402670
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(C)[nH]n3)SC2)c1
InChIInChI=1S/C16H16N6O2S/c1-9-6-12(18-17-9)15-19-20-16-22(15)21-13(8-25-16)11-7-10(23-2)4-5-14(11)24-3/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyBDLWBVGWNXZNSU-UHFFFAOYSA-N
XLogP2.35
TPSA90.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 1402670) is 6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(C)[nH]n3)SC2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BDLWBVGWNXZNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-9-6-12(18-17-9)15-19-20-16-22(15)21-13(8-25-16)11-7-10(23-2)4-5-14(11)24-3/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 356.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 1402670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).