3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine

C9H7F3N4 — CID 146184172

IUPAC3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine
SMILESFC(F)(F)c1nc(C2=CC=CC=NC2)n[nH]1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)8-14-7(15-16-8)6-3-1-2-4-13-5-6/h1-4H,5H2,(H,14,15,16)
InChIKeyUIHMDMRNIMUGPX-UHFFFAOYSA-N
MW228.18 g/mol
LogP1.85
Rot. Bonds1

About 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine

3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine (PubChem CID 146184172) has the molecular formula C9H7F3N4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine
PubChem CID146184172
Molecular FormulaC9H7F3N4
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine
SMILESFC(F)(F)c1nc(C2=CC=CC=NC2)n[nH]1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)8-14-7(15-16-8)6-3-1-2-4-13-5-6/h1-4H,5H2,(H,14,15,16)
InChIKeyUIHMDMRNIMUGPX-UHFFFAOYSA-N
XLogP1.85
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine?
The IUPAC name of 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine (CID 146184172) is 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine?
The canonical SMILES for 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine is FC(F)(F)c1nc(C2=CC=CC=NC2)n[nH]1.
What is the InChIKey of 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine?
The InChIKey is UIHMDMRNIMUGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4/c10-9(11,12)8-14-7(15-16-8)6-3-1-2-4-13-5-6/h1-4H,5H2,(H,14,15,16).
What are the key properties of 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine?
3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine has a molecular weight of 228.18 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2H-azepine is sourced from PubChem (CID 146184172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).