3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H12N6S2 — CID 45494735

IUPAC3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)c(C)c1-c1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C13H12N6S2/c1-7-10(8(2)18(3)16-7)12-17-19-11(9-5-4-6-20-9)14-15-13(19)21-12/h4-6H,1-3H3
InChIKeyZMBWWKJTYDFZCV-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.93
Rot. Bonds2

About 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 45494735) has the molecular formula C13H12N6S2 and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID45494735
Molecular FormulaC13H12N6S2
Molecular Weight316.42 g/mol
Exact Mass316.06
IUPAC Name3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)c(C)c1-c1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C13H12N6S2/c1-7-10(8(2)18(3)16-7)12-17-19-11(9-5-4-6-20-9)14-15-13(19)21-12/h4-6H,1-3H3
InChIKeyZMBWWKJTYDFZCV-UHFFFAOYSA-N
XLogP2.93
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 45494735) is 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn(C)c(C)c1-c1nn2c(-c3cccs3)nnc2s1.
What is the InChIKey of 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZMBWWKJTYDFZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6S2/c1-7-10(8(2)18(3)16-7)12-17-19-11(9-5-4-6-20-9)14-15-13(19)21-12/h4-6H,1-3H3.
What are the key properties of 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 316.42 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-6-(1,3,5-trimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 45494735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).