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

C17H18N6OS — CID 39350782

IUPAC3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCn1nc(C)cc1-c1nn2c(-c3ccc(OC)cc3)nnc2s1
InChIInChI=1S/C17H18N6OS/c1-4-9-22-14(10-11(2)20-22)16-21-23-15(18-19-17(23)25-16)12-5-7-13(24-3)8-6-12/h5-8,10H,4,9H2,1-3H3
InChIKeyOWEPZYRHBNGIJX-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.44
Rot. Bonds5

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

3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 39350782) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID39350782
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCn1nc(C)cc1-c1nn2c(-c3ccc(OC)cc3)nnc2s1
InChIInChI=1S/C17H18N6OS/c1-4-9-22-14(10-11(2)20-22)16-21-23-15(18-19-17(23)25-16)12-5-7-13(24-3)8-6-12/h5-8,10H,4,9H2,1-3H3
InChIKeyOWEPZYRHBNGIJX-UHFFFAOYSA-N
XLogP3.44
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 39350782) is 3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCn1nc(C)cc1-c1nn2c(-c3ccc(OC)cc3)nnc2s1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OWEPZYRHBNGIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-4-9-22-14(10-11(2)20-22)16-21-23-15(18-19-17(23)25-16)12-5-7-13(24-3)8-6-12/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-(5-methyl-2-propylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 39350782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).