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

C8H11F3N4 — CID 45097648

IUPAC9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCC1NCCCn2c1nnc2C(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
InChIKeyAYLCVQLRCMPZPD-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.35
Rot. Bonds

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

9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 45097648) has the molecular formula C8H11F3N4 and a molecular weight of 220.20 g/mol. Its IUPAC name is 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID45097648
Molecular FormulaC8H11F3N4
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCC1NCCCn2c1nnc2C(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
InChIKeyAYLCVQLRCMPZPD-UHFFFAOYSA-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 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

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 45097648) is 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 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine is CC1NCCCn2c1nnc2C(F)(F)F.
What is the InChIKey of 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is AYLCVQLRCMPZPD-UHFFFAOYSA-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.
What are the key properties of 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine?
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 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 45097648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).