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

C10H9F3N6S — CID 19616212

IUPAC6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1cc(-c2nn3c(C(F)(F)F)nnc3s2)c(C)n1
InChIInChI=1S/C10H9F3N6S/c1-3-18-4-6(5(2)16-18)7-17-19-8(10(11,12)13)14-15-9(19)20-7/h4H,3H2,1-2H3
InChIKeySEWUBLIYVRBCQV-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.40
Rot. Bonds2

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

6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19616212) has the molecular formula C10H9F3N6S and a molecular weight of 302.29 g/mol. Its IUPAC name is 6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19616212
Molecular FormulaC10H9F3N6S
Molecular Weight302.29 g/mol
Exact Mass302.06
IUPAC Name6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1cc(-c2nn3c(C(F)(F)F)nnc3s2)c(C)n1
InChIInChI=1S/C10H9F3N6S/c1-3-18-4-6(5(2)16-18)7-17-19-8(10(11,12)13)14-15-9(19)20-7/h4H,3H2,1-2H3
InChIKeySEWUBLIYVRBCQV-UHFFFAOYSA-N
XLogP2.40
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19616212) is 6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCn1cc(-c2nn3c(C(F)(F)F)nnc3s2)c(C)n1.
What is the InChIKey of 6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SEWUBLIYVRBCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6S/c1-3-18-4-6(5(2)16-18)7-17-19-8(10(11,12)13)14-15-9(19)20-7/h4H,3H2,1-2H3.
What are the key properties of 6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 302.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethyl-3-methylpyrazol-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19616212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).