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

C13H8ClF3N6S2 — CID 19615958

IUPAC6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(Cl)c(C(F)(F)F)nn1Cc1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C13H8ClF3N6S2/c1-6-9(14)10(13(15,16)17)21-22(6)5-8-20-23-11(7-3-2-4-24-7)18-19-12(23)25-8/h2-4H,5H2,1H3
InChIKeyNGPXWTYTEDBFMO-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.14
Rot. Bonds3

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

6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19615958) has the molecular formula C13H8ClF3N6S2 and a molecular weight of 404.83 g/mol. Its IUPAC name is 6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19615958
Molecular FormulaC13H8ClF3N6S2
Molecular Weight404.83 g/mol
Exact Mass403.99
IUPAC Name6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1c(Cl)c(C(F)(F)F)nn1Cc1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C13H8ClF3N6S2/c1-6-9(14)10(13(15,16)17)21-22(6)5-8-20-23-11(7-3-2-4-24-7)18-19-12(23)25-8/h2-4H,5H2,1H3
InChIKeyNGPXWTYTEDBFMO-UHFFFAOYSA-N
XLogP4.14
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19615958) is 6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1c(Cl)c(C(F)(F)F)nn1Cc1nn2c(-c3cccs3)nnc2s1.
What is the InChIKey of 6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NGPXWTYTEDBFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N6S2/c1-6-9(14)10(13(15,16)17)21-22(6)5-8-20-23-11(7-3-2-4-24-7)18-19-12(23)25-8/h2-4H,5H2,1H3.
What are the key properties of 6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 404.83 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19615958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).