8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine

C17H13F3N4 — CID 51360918

IUPAC8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CNCc2cnnn2-3)cc1
InChIInChI=1S/C17H13F3N4/c18-17(19,20)14-4-1-11(2-5-14)12-3-6-16-13(7-12)8-21-9-15-10-22-23-24(15)16/h1-7,10,21H,8-9H2
InChIKeyUTYSLEJDOCRWSP-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.56
Rot. Bonds1

About 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine

8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360918) has the molecular formula C17H13F3N4 and a molecular weight of 330.31 g/mol. Its IUPAC name is 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360918
Molecular FormulaC17H13F3N4
Molecular Weight330.31 g/mol
Exact Mass330.11
IUPAC Name8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)CNCc2cnnn2-3)cc1
InChIInChI=1S/C17H13F3N4/c18-17(19,20)14-4-1-11(2-5-14)12-3-6-16-13(7-12)8-21-9-15-10-22-23-24(15)16/h1-7,10,21H,8-9H2
InChIKeyUTYSLEJDOCRWSP-UHFFFAOYSA-N
XLogP3.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine (CID 51360918) is 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine is FC(F)(F)c1ccc(-c2ccc3c(c2)CNCc2cnnn2-3)cc1.
What is the InChIKey of 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is UTYSLEJDOCRWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4/c18-17(19,20)14-4-1-11(2-5-14)12-3-6-16-13(7-12)8-21-9-15-10-22-23-24(15)16/h1-7,10,21H,8-9H2.
What are the key properties of 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine?
8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 330.31 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-triazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).