6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C9H7F3N6S — CID 19616122

IUPAC6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)cc1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H7F3N6S/c1-4-5(3-17(2)15-4)6-16-18-7(9(10,11)12)13-14-8(18)19-6/h3H,1-2H3
InChIKeyJIWWVMKZWWDRQS-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.91
Rot. Bonds1

About 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19616122) has the molecular formula C9H7F3N6S and a molecular weight of 288.26 g/mol. Its IUPAC name is 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19616122
Molecular FormulaC9H7F3N6S
Molecular Weight288.26 g/mol
Exact Mass288.04
IUPAC Name6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)cc1-c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H7F3N6S/c1-4-5(3-17(2)15-4)6-16-18-7(9(10,11)12)13-14-8(18)19-6/h3H,1-2H3
InChIKeyJIWWVMKZWWDRQS-UHFFFAOYSA-N
XLogP1.91
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19616122) is 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn(C)cc1-c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JIWWVMKZWWDRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N6S/c1-4-5(3-17(2)15-4)6-16-18-7(9(10,11)12)13-14-8(18)19-6/h3H,1-2H3.
What are the key properties of 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 288.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19616122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).