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

C10H14F3N3 — CID 162556702

IUPAC7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCC1CCc2nnc(C(F)(F)F)n2CC1
InChIInChI=1S/C10H14F3N3/c1-2-7-3-4-8-14-15-9(10(11,12)13)16(8)6-5-7/h7H,2-6H2,1H3
InChIKeyODWMEAZRPORXGD-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.66
Rot. Bonds1

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

7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 162556702) has the molecular formula C10H14F3N3 and a molecular weight of 233.24 g/mol. Its IUPAC name is 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID162556702
Molecular FormulaC10H14F3N3
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCC1CCc2nnc(C(F)(F)F)n2CC1
InChIInChI=1S/C10H14F3N3/c1-2-7-3-4-8-14-15-9(10(11,12)13)16(8)6-5-7/h7H,2-6H2,1H3
InChIKeyODWMEAZRPORXGD-UHFFFAOYSA-N
XLogP2.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[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-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2420710
3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 135031721
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
8,8-Difluoro-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
CID 126576736
5,5-Difluoro-6,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
CID 126576745
6,6-Difluoro-5,7,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
CID 126576751
2-ethyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 11333756
2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 12969496
9-Methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine
CID 68810984
1,1,1-trifluoro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
CID 79799213

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 162556702) is 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CCC1CCc2nnc(C(F)(F)F)n2CC1.
What is the InChIKey of 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ODWMEAZRPORXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3/c1-2-7-3-4-8-14-15-9(10(11,12)13)16(8)6-5-7/h7H,2-6H2,1H3.
What are the key properties of 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 233.24 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 162556702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).