3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H13F3N6S — CID 985774

IUPAC3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nnc3sc(-c4ccccc4C(F)(F)F)nn23)cnn1-c1ccccc1
InChIInChI=1S/C20H13F3N6S/c1-12-15(11-24-28(12)13-7-3-2-4-8-13)17-25-26-19-29(17)27-18(30-19)14-9-5-6-10-16(14)20(21,22)23/h2-11H,1H3
InChIKeyQTMXMMZYIPLCMN-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.03
Rot. Bonds3

About 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985774) has the molecular formula C20H13F3N6S and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985774
Molecular FormulaC20H13F3N6S
Molecular Weight426.43 g/mol
Exact Mass426.09
IUPAC Name3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(-c2nnc3sc(-c4ccccc4C(F)(F)F)nn23)cnn1-c1ccccc1
InChIInChI=1S/C20H13F3N6S/c1-12-15(11-24-28(12)13-7-3-2-4-8-13)17-25-26-19-29(17)27-18(30-19)14-9-5-6-10-16(14)20(21,22)23/h2-11H,1H3
InChIKeyQTMXMMZYIPLCMN-UHFFFAOYSA-N
XLogP5.03
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985774) is 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(-c2nnc3sc(-c4ccccc4C(F)(F)F)nn23)cnn1-c1ccccc1.
What is the InChIKey of 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QTMXMMZYIPLCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6S/c1-12-15(11-24-28(12)13-7-3-2-4-8-13)17-25-26-19-29(17)27-18(30-19)14-9-5-6-10-16(14)20(21,22)23/h2-11H,1H3.
What are the key properties of 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 426.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1-phenylpyrazol-4-yl)-6-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).