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

C8H12ClF3N4 — CID 68810792

IUPAC9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride
SMILESCC1NCCCn2c1nnc2C(F)(F)F.Cl
InChIInChI=1S/C8H11F3N4.ClH/c1-5-6-13-14-7(8(9,10)11)15(6)4-2-3-12-5;/h5,12H,2-4H2,1H3;1H
InChIKeyYJNXBZUPDFEFCA-UHFFFAOYSA-N
MW256.66 g/mol
LogP1.77
Rot. Bonds

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

9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride (PubChem CID 68810792) has the molecular formula C8H12ClF3N4 and a molecular weight of 256.66 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;hydrochloride.

Molecular Properties

Compound Name9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride
PubChem CID68810792
Molecular FormulaC8H12ClF3N4
Molecular Weight256.66 g/mol
Exact Mass256.07
IUPAC Name9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride
SMILESCC1NCCCn2c1nnc2C(F)(F)F.Cl
InChIInChI=1S/C8H11F3N4.ClH/c1-5-6-13-14-7(8(9,10)11)15(6)4-2-3-12-5;/h5,12H,2-4H2,1H3;1H
InChIKeyYJNXBZUPDFEFCA-UHFFFAOYSA-N
XLogP1.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.66
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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;hydrochloride?
The IUPAC name of 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride (CID 68810792) is 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride.
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;hydrochloride?
The canonical SMILES for 9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride is CC1NCCCn2c1nnc2C(F)(F)F.Cl.
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;hydrochloride?
The InChIKey is YJNXBZUPDFEFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4.ClH/c1-5-6-13-14-7(8(9,10)11)15(6)4-2-3-12-5;/h5,12H,2-4H2,1H3;1H.
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;hydrochloride?
9-methyl-3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a][1,4]diazepine;hydrochloride has a molecular weight of 256.66 g/mol, XLogP of 1.77, 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;hydrochloride is sourced from PubChem (CID 68810792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).