1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C16H14N4 — CID 3041416

IUPAC1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESc1ccc(-c2nnc3n2-c2ccccc2NCC3)cc1
InChIInChI=1S/C16H14N4/c1-2-6-12(7-3-1)16-19-18-15-10-11-17-13-8-4-5-9-14(13)20(15)16/h1-9,17H,10-11H2
InChIKeyMTDDFOLAUQMXBH-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.90
Rot. Bonds1

About 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 3041416) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID3041416
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESc1ccc(-c2nnc3n2-c2ccccc2NCC3)cc1
InChIInChI=1S/C16H14N4/c1-2-6-12(7-3-1)16-19-18-15-10-11-17-13-8-4-5-9-14(13)20(15)16/h1-9,17H,10-11H2
InChIKeyMTDDFOLAUQMXBH-UHFFFAOYSA-N
XLogP2.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 3041416) is 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is c1ccc(-c2nnc3n2-c2ccccc2NCC3)cc1.
What is the InChIKey of 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is MTDDFOLAUQMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-2-6-12(7-3-1)16-19-18-15-10-11-17-13-8-4-5-9-14(13)20(15)16/h1-9,17H,10-11H2.
What are the key properties of 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 262.32 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 3041416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).