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

C15H10BrF3N6S2 — CID 19616239

IUPAC6-[[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1nn(Cc2nn3c(-c4cccs4)nnc3s2)c(C2CC2)c1Br
InChIInChI=1S/C15H10BrF3N6S2/c16-10-11(7-3-4-7)24(23-12(10)15(17,18)19)6-9-22-25-13(8-2-1-5-26-8)20-21-14(25)27-9/h1-2,5,7H,3-4,6H2
InChIKeyWBFJDOKMBKBOEG-UHFFFAOYSA-N
MW475.32 g/mol
LogP4.82
Rot. Bonds4

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

6-[[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19616239) has the molecular formula C15H10BrF3N6S2 and a molecular weight of 475.32 g/mol. Its IUPAC name is 6-[[4-bromo-5-cyclopropyl-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-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19616239
Molecular FormulaC15H10BrF3N6S2
Molecular Weight475.32 g/mol
Exact Mass473.95
IUPAC Name6-[[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1nn(Cc2nn3c(-c4cccs4)nnc3s2)c(C2CC2)c1Br
InChIInChI=1S/C15H10BrF3N6S2/c16-10-11(7-3-4-7)24(23-12(10)15(17,18)19)6-9-22-25-13(8-2-1-5-26-8)20-21-14(25)27-9/h1-2,5,7H,3-4,6H2
InChIKeyWBFJDOKMBKBOEG-UHFFFAOYSA-N
XLogP4.82
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-bromo-5-cyclopropyl-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-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19616239) is 6-[[4-bromo-5-cyclopropyl-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-bromo-5-cyclopropyl-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-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is FC(F)(F)c1nn(Cc2nn3c(-c4cccs4)nnc3s2)c(C2CC2)c1Br.
What is the InChIKey of 6-[[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WBFJDOKMBKBOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N6S2/c16-10-11(7-3-4-7)24(23-12(10)15(17,18)19)6-9-22-25-13(8-2-1-5-26-8)20-21-14(25)27-9/h1-2,5,7H,3-4,6H2.
What are the key properties of 6-[[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[[4-bromo-5-cyclopropyl-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 475.32 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-bromo-5-cyclopropyl-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 19616239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).