9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride

C8H12ClF3N4 — CID 68810983

IUPAC9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride
SMILESCN1CCCCn2c1nnc2C(F)(F)F.Cl
InChIInChI=1S/C8H11F3N4.ClH/c1-14-4-2-3-5-15-6(8(9,10)11)12-13-7(14)15;/h2-5H2,1H3;1H
InChIKeyLJODTHLSOKZPGA-UHFFFAOYSA-N
MW256.66 g/mol
LogP1.95
Rot. Bonds

About 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride

9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride (PubChem CID 68810983) has the molecular formula C8H12ClF3N4 and a molecular weight of 256.66 g/mol. Its IUPAC name is 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride.

Molecular Properties

Compound Name9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride
PubChem CID68810983
Molecular FormulaC8H12ClF3N4
Molecular Weight256.66 g/mol
Exact Mass256.07
IUPAC Name9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride
SMILESCN1CCCCn2c1nnc2C(F)(F)F.Cl
InChIInChI=1S/C8H11F3N4.ClH/c1-14-4-2-3-5-15-6(8(9,10)11)12-13-7(14)15;/h2-5H2,1H3;1H
InChIKeyLJODTHLSOKZPGA-UHFFFAOYSA-N
XLogP1.95
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride 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-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 135031721
3-(Trifluoromethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a][1,3]diazepine
CID 135465828
8-Methyl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine
CID 144071996
4-Butyl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811637
3-Chloro-5-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385161
9-Methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine
CID 68810984
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472677
3-Chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
CID 115522346
3-Chloro-5-ethyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
CID 115522348
3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
CID 163340588
3,8-Dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 130621038
1,1,3,3-tetramethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111093749

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride?
The IUPAC name of 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride (CID 68810983) is 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride.
What is the SMILES notation for 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride?
The canonical SMILES for 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride is CN1CCCCn2c1nnc2C(F)(F)F.Cl.
What is the InChIKey of 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride?
The InChIKey is LJODTHLSOKZPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4.ClH/c1-14-4-2-3-5-15-6(8(9,10)11)12-13-7(14)15;/h2-5H2,1H3;1H.
What are the key properties of 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride?
9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride has a molecular weight of 256.66 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepine;hydrochloride is sourced from PubChem (CID 68810983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).