8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C18H14BrF3N4 — CID 123608250

IUPAC8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCC1CN(c2ccc(C(F)(F)F)cc2)c2cc(Br)ccc2-n2cnnc21
InChIInChI=1S/C18H14BrF3N4/c1-11-9-25(14-5-2-12(3-6-14)18(20,21)22)16-8-13(19)4-7-15(16)26-10-23-24-17(11)26/h2-8,10-11H,9H2,1H3
InChIKeyVHSAXHLEWGLMMI-UHFFFAOYSA-N
MW423.24 g/mol
LogP5.30
Rot. Bonds1

About 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 123608250) has the molecular formula C18H14BrF3N4 and a molecular weight of 423.24 g/mol. Its IUPAC name is 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID123608250
Molecular FormulaC18H14BrF3N4
Molecular Weight423.24 g/mol
Exact Mass422.04
IUPAC Name8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCC1CN(c2ccc(C(F)(F)F)cc2)c2cc(Br)ccc2-n2cnnc21
InChIInChI=1S/C18H14BrF3N4/c1-11-9-25(14-5-2-12(3-6-14)18(20,21)22)16-8-13(19)4-7-15(16)26-10-23-24-17(11)26/h2-8,10-11H,9H2,1H3
InChIKeyVHSAXHLEWGLMMI-UHFFFAOYSA-N
XLogP5.30
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.24
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 123608250) is 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is CC1CN(c2ccc(C(F)(F)F)cc2)c2cc(Br)ccc2-n2cnnc21.
What is the InChIKey of 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is VHSAXHLEWGLMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4/c1-11-9-25(14-5-2-12(3-6-14)18(20,21)22)16-8-13(19)4-7-15(16)26-10-23-24-17(11)26/h2-8,10-11H,9H2,1H3.
What are the key properties of 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 423.24 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 123608250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).