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

C18H14BrF3N4 — CID 70979292

IUPAC8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C18H14BrF3N4/c1-11-23-24-17-8-9-25(14-5-2-12(3-6-14)18(20,21)22)16-10-13(19)4-7-15(16)26(11)17/h2-7,10H,8-9H2,1H3
InChIKeyPXLNMYGGVAKHMJ-UHFFFAOYSA-N
MW423.24 g/mol
LogP5.05
Rot. Bonds1

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

8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979292) has the molecular formula C18H14BrF3N4 and a molecular weight of 423.24 g/mol. Its IUPAC name is 8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979292
Molecular FormulaC18H14BrF3N4
Molecular Weight423.24 g/mol
Exact Mass422.04
IUPAC Name8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C18H14BrF3N4/c1-11-23-24-17-8-9-25(14-5-2-12(3-6-14)18(20,21)22)16-10-13(19)4-7-15(16)26(11)17/h2-7,10H,8-9H2,1H3
InChIKeyPXLNMYGGVAKHMJ-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979292) is 8-bromo-1-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-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is PXLNMYGGVAKHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4/c1-11-23-24-17-8-9-25(14-5-2-12(3-6-14)18(20,21)22)16-10-13(19)4-7-15(16)26(11)17/h2-7,10H,8-9H2,1H3.
What are the key properties of 8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
8-bromo-1-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 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-6-[4-(trifluoromethyl)phenyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).