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

C17H15N5 — CID 135463981

IUPACN-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
SMILESC/N=C1\Cc2nnc(-c3ccccc3)n2-c2ccccc2N1
InChIInChI=1S/C17H15N5/c1-18-15-11-16-20-21-17(12-7-3-2-4-8-12)22(16)14-10-6-5-9-13(14)19-15/h2-10H,11H2,1H3,(H,18,19)
InChIKeyQOTNGWRQXBLDSN-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.93
Rot. Bonds1

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

N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine (PubChem CID 135463981) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine.

Molecular Properties

Compound NameN-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
PubChem CID135463981
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC NameN-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
SMILESC/N=C1\Cc2nnc(-c3ccccc3)n2-c2ccccc2N1
InChIInChI=1S/C17H15N5/c1-18-15-11-16-20-21-17(12-7-3-2-4-8-12)22(16)14-10-6-5-9-13(14)19-15/h2-10H,11H2,1H3,(H,18,19)
InChIKeyQOTNGWRQXBLDSN-UHFFFAOYSA-N
XLogP2.93
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.93
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-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
The IUPAC name of N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine (CID 135463981) is N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine.
What is the SMILES notation for N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
The canonical SMILES for N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine is C/N=C1\Cc2nnc(-c3ccccc3)n2-c2ccccc2N1.
What is the InChIKey of N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
The InChIKey is QOTNGWRQXBLDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5/c1-18-15-11-16-20-21-17(12-7-3-2-4-8-12)22(16)14-10-6-5-9-13(14)19-15/h2-10H,11H2,1H3,(H,18,19).
What are the key properties of N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine?
N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine has a molecular weight of 289.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine is sourced from PubChem (CID 135463981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).