8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine

C7H9F2N3 — CID 126576736

IUPAC8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
SMILESFC1(F)CCCn2cnnc2C1
InChIInChI=1S/C7H9F2N3/c8-7(9)2-1-3-12-5-10-11-6(12)4-7/h5H,1-4H2
InChIKeyNBEHSHNZYNFJDY-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.25
Rot. Bonds

About 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine

8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 126576736) has the molecular formula C7H9F2N3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
PubChem CID126576736
Molecular FormulaC7H9F2N3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
SMILESFC1(F)CCCn2cnnc2C1
InChIInChI=1S/C7H9F2N3/c8-7(9)2-1-3-12-5-10-11-6(12)4-7/h5H,1-4H2
InChIKeyNBEHSHNZYNFJDY-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
3-bromo-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
CID 83681505
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
4-Ethyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115394671
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

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine (CID 126576736) is 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine is FC1(F)CCCn2cnnc2C1.
What is the InChIKey of 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is NBEHSHNZYNFJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3/c8-7(9)2-1-3-12-5-10-11-6(12)4-7/h5H,1-4H2.
What are the key properties of 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine?
8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 173.17 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 126576736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).