6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C9H6ClF3N6S — CID 19616087

IUPAC6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(Cl)c(-c2nn3c(C(F)(F)F)nnc3s2)nn1C
InChIInChI=1S/C9H6ClF3N6S/c1-3-4(10)5(16-18(3)2)6-17-19-7(9(11,12)13)14-15-8(19)20-6/h1-2H3
InChIKeyYRPHOJGCILONGL-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.57
Rot. Bonds1

About 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19616087) has the molecular formula C9H6ClF3N6S and a molecular weight of 322.70 g/mol. Its IUPAC name is 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19616087
Molecular FormulaC9H6ClF3N6S
Molecular Weight322.70 g/mol
Exact Mass322.00
IUPAC Name6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(Cl)c(-c2nn3c(C(F)(F)F)nnc3s2)nn1C
InChIInChI=1S/C9H6ClF3N6S/c1-3-4(10)5(16-18(3)2)6-17-19-7(9(11,12)13)14-15-8(19)20-6/h1-2H3
InChIKeyYRPHOJGCILONGL-UHFFFAOYSA-N
XLogP2.57
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19616087) is 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(Cl)c(-c2nn3c(C(F)(F)F)nnc3s2)nn1C.
What is the InChIKey of 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YRPHOJGCILONGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N6S/c1-3-4(10)5(16-18(3)2)6-17-19-7(9(11,12)13)14-15-8(19)20-6/h1-2H3.
What are the key properties of 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 322.70 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19616087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).