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

C17H18N6OS — CID 71620588

IUPAC3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1cc(-c2nnc3sc(COc4ccccc4)nn23)n[nH]1
InChIInChI=1S/C17H18N6OS/c1-11(2)8-12-9-14(19-18-12)16-20-21-17-23(16)22-15(25-17)10-24-13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3,(H,18,19)
InChIKeyZMDYIOAPWSLFLP-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.35
Rot. Bonds6

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

3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71620588) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71620588
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1cc(-c2nnc3sc(COc4ccccc4)nn23)n[nH]1
InChIInChI=1S/C17H18N6OS/c1-11(2)8-12-9-14(19-18-12)16-20-21-17-23(16)22-15(25-17)10-24-13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3,(H,18,19)
InChIKeyZMDYIOAPWSLFLP-UHFFFAOYSA-N
XLogP3.35
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71620588) is 3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)Cc1cc(-c2nnc3sc(COc4ccccc4)nn23)n[nH]1.
What is the InChIKey of 3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZMDYIOAPWSLFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-11(2)8-12-9-14(19-18-12)16-20-21-17-23(16)22-15(25-17)10-24-13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71620588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).