3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

C6H7F3N4S — CID 155817173

IUPAC3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
SMILESFC(F)(F)c1nnc2n1NCCCS2
InChIInChI=1S/C6H7F3N4S/c7-6(8,9)4-11-12-5-13(4)10-2-1-3-14-5/h10H,1-3H2
InChIKeyRGGPKWVPCSBVPQ-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.34
Rot. Bonds

About 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine (PubChem CID 155817173) has the molecular formula C6H7F3N4S and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine.

Molecular Properties

Compound Name3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
PubChem CID155817173
Molecular FormulaC6H7F3N4S
Molecular Weight224.21 g/mol
Exact Mass224.03
IUPAC Name3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
SMILESFC(F)(F)c1nnc2n1NCCCS2
InChIInChI=1S/C6H7F3N4S/c7-6(8,9)4-11-12-5-13(4)10-2-1-3-14-5/h10H,1-3H2
InChIKeyRGGPKWVPCSBVPQ-UHFFFAOYSA-N
XLogP1.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 28915825
CID 28915825
CID 28916012
CID 28916012
CID 61345478
CID 61345478
CID 61348243
CID 61348243

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The IUPAC name of 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine (CID 155817173) is 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine.
What is the SMILES notation for 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The canonical SMILES for 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine is FC(F)(F)c1nnc2n1NCCCS2.
What is the InChIKey of 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
The InChIKey is RGGPKWVPCSBVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4S/c7-6(8,9)4-11-12-5-13(4)10-2-1-3-14-5/h10H,1-3H2.
What are the key properties of 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine?
3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine has a molecular weight of 224.21 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine is sourced from PubChem (CID 155817173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).