7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one

C17H11ClF2N4O — CID 126563574

IUPAC7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESO=C1Cn2nnc(C(F)F)c2-c2ccccc2N1c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF2N4O/c18-10-5-7-11(8-6-10)24-13-4-2-1-3-12(13)16-15(17(19)20)21-22-23(16)9-14(24)25/h1-8,17H,9H2
InChIKeyBYBNEFFQXUWDQF-UHFFFAOYSA-N
MW360.75 g/mol
LogP4.21
Rot. Bonds2

About 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one

7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (PubChem CID 126563574) has the molecular formula C17H11ClF2N4O and a molecular weight of 360.75 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
PubChem CID126563574
Molecular FormulaC17H11ClF2N4O
Molecular Weight360.75 g/mol
Exact Mass360.06
IUPAC Name7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one
SMILESO=C1Cn2nnc(C(F)F)c2-c2ccccc2N1c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF2N4O/c18-10-5-7-11(8-6-10)24-13-4-2-1-3-12(13)16-15(17(19)20)21-22-23(16)9-14(24)25/h1-8,17H,9H2
InChIKeyBYBNEFFQXUWDQF-UHFFFAOYSA-N
XLogP4.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The IUPAC name of 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one (CID 126563574) is 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is O=C1Cn2nnc(C(F)F)c2-c2ccccc2N1c1ccc(Cl)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
The InChIKey is BYBNEFFQXUWDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O/c18-10-5-7-11(8-6-10)24-13-4-2-1-3-12(13)16-15(17(19)20)21-22-23(16)9-14(24)25/h1-8,17H,9H2.
What are the key properties of 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one?
7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one has a molecular weight of 360.75 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-1-(difluoromethyl)-5H-triazolo[1,5-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126563574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).