7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine

C8H6F3N3 — CID 130374007

IUPAC7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)C1=CCn2cnnc2C=C1
InChIInChI=1S/C8H6F3N3/c9-8(10,11)6-1-2-7-13-12-5-14(7)4-3-6/h1-3,5H,4H2
InChIKeyPVSMKXGZDWCORI-UHFFFAOYSA-N
MW201.15 g/mol
LogP1.79
Rot. Bonds

About 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine

7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 130374007) has the molecular formula C8H6F3N3 and a molecular weight of 201.15 g/mol. Its IUPAC name is 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID130374007
Molecular FormulaC8H6F3N3
Molecular Weight201.15 g/mol
Exact Mass201.05
IUPAC Name7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)C1=CCn2cnnc2C=C1
InChIInChI=1S/C8H6F3N3/c9-8(10,11)6-1-2-7-13-12-5-14(7)4-3-6/h1-3,5H,4H2
InChIKeyPVSMKXGZDWCORI-UHFFFAOYSA-N
XLogP1.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine (CID 130374007) is 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine is FC(F)(F)C1=CCn2cnnc2C=C1.
What is the InChIKey of 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is PVSMKXGZDWCORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3/c9-8(10,11)6-1-2-7-13-12-5-14(7)4-3-6/h1-3,5H,4H2.
What are the key properties of 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine?
7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 201.15 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 130374007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).