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

C8H11F3N4 — CID 68820521

IUPAC(9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESC[C@H]1NCCCn2c1nnc2C(F)(F)F
InChIInChI=1S/C8H11F3N4/c1-5-6-13-14-7(8(9,10)11)15(6)4-2-3-12-5/h5,12H,2-4H2,1H3/t5-/m1/s1
InChIKeyAYLCVQLRCMPZPD-RXMQYKEDSA-N
MW220.20 g/mol
LogP1.35
Rot. Bonds

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

(9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 68820521) has the molecular formula C8H11F3N4 and a molecular weight of 220.20 g/mol. Its IUPAC name is (9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name(9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID68820521
Molecular FormulaC8H11F3N4
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name(9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESC[C@H]1NCCCn2c1nnc2C(F)(F)F
InChIInChI=1S/C8H11F3N4/c1-5-6-13-14-7(8(9,10)11)15(6)4-2-3-12-5/h5,12H,2-4H2,1H3/t5-/m1/s1
InChIKeyAYLCVQLRCMPZPD-RXMQYKEDSA-N
XLogP1.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
6,7,8,9-Tetrahydro-3-methyl-5H-1,2,4-triazolo(4,3-d)(1,4)diazepine
CID 59006429
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine dihydrochloride
CID 177800593
[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]amine dihydrochloride
CID 56722252
3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 84050480
3-Methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910726
1-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(1R)ethylamine
CID 16391434
9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 45097648
[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azanium
CID 59438764
(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine
CID 59438765
1-[4-Ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 68476482

Frequently Asked Questions

What is the IUPAC name of (9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of (9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 68820521) is (9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for (9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for (9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine is C[C@H]1NCCCn2c1nnc2C(F)(F)F.
What is the InChIKey of (9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is AYLCVQLRCMPZPD-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H11F3N4/c1-5-6-13-14-7(8(9,10)11)15(6)4-2-3-12-5/h5,12H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of (9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
(9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 220.20 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 68820521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).