6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H12N6OS — CID 665773

IUPAC6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1
InChIInChI=1S/C14H12N6OS/c1-8-6-11(16-15-8)12-17-18-14-20(12)19-13(22-14)9-4-3-5-10(7-9)21-2/h3-7H,1-2H3,(H,15,16)
InChIKeyAQGRMWFIKZCJLR-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.56
Rot. Bonds3

About 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665773) has the molecular formula C14H12N6OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665773
Molecular FormulaC14H12N6OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1
InChIInChI=1S/C14H12N6OS/c1-8-6-11(16-15-8)12-17-18-14-20(12)19-13(22-14)9-4-3-5-10(7-9)21-2/h3-7H,1-2H3,(H,15,16)
InChIKeyAQGRMWFIKZCJLR-UHFFFAOYSA-N
XLogP2.56
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665773) is 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AQGRMWFIKZCJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS/c1-8-6-11(16-15-8)12-17-18-14-20(12)19-13(22-14)9-4-3-5-10(7-9)21-2/h3-7H,1-2H3,(H,15,16).
What are the key properties of 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 312.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).