5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

C7H9F2N3 — CID 126576733

IUPAC5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESFC1CCCC(F)n2ncnc21
InChIInChI=1S/C7H9F2N3/c8-5-2-1-3-6(9)12-7(5)10-4-11-12/h4-6H,1-3H2
InChIKeyNTOLKVFULPLGIZ-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.94
Rot. Bonds

About 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 126576733) has the molecular formula C7H9F2N3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID126576733
Molecular FormulaC7H9F2N3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESFC1CCCC(F)n2ncnc21
InChIInChI=1S/C7H9F2N3/c8-5-2-1-3-6(9)12-7(5)10-4-11-12/h4-6H,1-3H2
InChIKeyNTOLKVFULPLGIZ-UHFFFAOYSA-N
XLogP1.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 135031721
6,7,8,9-Tetrahydro-5H-(1,2,4)triazolo(1,5-a)azepine
CID 15496062
1,2,4-Triazolo[4,5-a]azepane
CID 67390750
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094
3-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 21869109
5,5,9,9-tetrafluoro-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine
CID 117709816
7,7-Difluoro-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
CID 117709821
5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 117709822
7-fluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 117709823
6,6-Difluoro-5,7,8,9-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
CID 117709828
5,5,6,6-tetrafluoro-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]azepine
CID 117709829
7,7,8,8,9,9-Hexafluoro-5,6-dihydro-[1,2,4]triazolo[1,5-a]azepine
CID 117709830

Frequently Asked Questions

What is the IUPAC name of 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 126576733) is 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is FC1CCCC(F)n2ncnc21.
What is the InChIKey of 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is NTOLKVFULPLGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3/c8-5-2-1-3-6(9)12-7(5)10-4-11-12/h4-6H,1-3H2.
What are the key properties of 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 173.17 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 126576733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).