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

C14H11F3N6S2 — CID 19615812

IUPAC6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C(F)(F)F)nn1CCc1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C14H11F3N6S2/c1-8-7-10(14(15,16)17)20-22(8)5-4-11-21-23-12(9-3-2-6-24-9)18-19-13(23)25-11/h2-3,6-7H,4-5H2,1H3
InChIKeyPFAREMBXWNMIEA-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.68
Rot. Bonds4

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

6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19615812) has the molecular formula C14H11F3N6S2 and a molecular weight of 384.41 g/mol. Its IUPAC name is 6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19615812
Molecular FormulaC14H11F3N6S2
Molecular Weight384.41 g/mol
Exact Mass384.04
IUPAC Name6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C(F)(F)F)nn1CCc1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C14H11F3N6S2/c1-8-7-10(14(15,16)17)20-22(8)5-4-11-21-23-12(9-3-2-6-24-9)18-19-13(23)25-11/h2-3,6-7H,4-5H2,1H3
InChIKeyPFAREMBXWNMIEA-UHFFFAOYSA-N
XLogP3.68
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19615812) is 6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(C(F)(F)F)nn1CCc1nn2c(-c3cccs3)nnc2s1.
What is the InChIKey of 6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PFAREMBXWNMIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6S2/c1-8-7-10(14(15,16)17)20-22(8)5-4-11-21-23-12(9-3-2-6-24-9)18-19-13(23)25-11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 384.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19615812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).