N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine

C18H17N5 — CID 135463982

IUPACN-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
SMILESCC/N=C1\Cc2nnc(-c3ccccc3)n2-c2ccccc2N1
InChIInChI=1S/C18H17N5/c1-2-19-16-12-17-21-22-18(13-8-4-3-5-9-13)23(17)15-11-7-6-10-14(15)20-16/h3-11H,2,12H2,1H3,(H,19,20)
InChIKeyQFAHJHJVAUEVSW-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.32
Rot. Bonds2

About N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine

N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine (PubChem CID 135463982) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine.

Molecular Properties

Compound NameN-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
PubChem CID135463982
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC NameN-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
SMILESCC/N=C1\Cc2nnc(-c3ccccc3)n2-c2ccccc2N1
InChIInChI=1S/C18H17N5/c1-2-19-16-12-17-21-22-18(13-8-4-3-5-9-13)23(17)15-11-7-6-10-14(15)20-16/h3-11H,2,12H2,1H3,(H,19,20)
InChIKeyQFAHJHJVAUEVSW-UHFFFAOYSA-N
XLogP3.32
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
The IUPAC name of N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine (CID 135463982) is N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine.
What is the SMILES notation for N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
The canonical SMILES for N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine is CC/N=C1\Cc2nnc(-c3ccccc3)n2-c2ccccc2N1.
What is the InChIKey of N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
The InChIKey is QFAHJHJVAUEVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-2-19-16-12-17-21-22-18(13-8-4-3-5-9-13)23(17)15-11-7-6-10-14(15)20-16/h3-11H,2,12H2,1H3,(H,19,20).
What are the key properties of N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine has a molecular weight of 303.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine is sourced from PubChem (CID 135463982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).