3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C10H11F3N6 — CID 167887048

IUPAC3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)C1CCc2nnc(-c3cn[nH]n3)n2CC1
InChIInChI=1S/C10H11F3N6/c11-10(12,13)6-1-2-8-16-17-9(19(8)4-3-6)7-5-14-18-15-7/h5-6H,1-4H2,(H,14,15,18)
InChIKeyHGVHGXDLLZUQBB-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.58
Rot. Bonds1

About 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 167887048) has the molecular formula C10H11F3N6 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID167887048
Molecular FormulaC10H11F3N6
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC Name3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)C1CCc2nnc(-c3cn[nH]n3)n2CC1
InChIInChI=1S/C10H11F3N6/c11-10(12,13)6-1-2-8-16-17-9(19(8)4-3-6)7-5-14-18-15-7/h5-6H,1-4H2,(H,14,15,18)
InChIKeyHGVHGXDLLZUQBB-UHFFFAOYSA-N
XLogP1.58
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 167887048) is 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC(F)(F)C1CCc2nnc(-c3cn[nH]n3)n2CC1.
What is the InChIKey of 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is HGVHGXDLLZUQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N6/c11-10(12,13)6-1-2-8-16-17-9(19(8)4-3-6)7-5-14-18-15-7/h5-6H,1-4H2,(H,14,15,18).
What are the key properties of 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 272.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-triazol-4-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 167887048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).