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87539-93-3 | 3-Phenyl-N-(phenylmethyl)-1,2,4-triazolo(3,4-a)phthalazin-6-amine
CAS No: 87539-93-3 Catalog No: AG004DDX MDL No:
Product Description
Catalog Number:
AG004DDX
Chemical Name:
3-Phenyl-N-(phenylmethyl)-1,2,4-triazolo(3,4-a)phthalazin-6-amine
CAS Number:
87539-93-3
Molecular Formula:
C22H17N5
Molecular Weight:
351.4039
IUPAC Name:
N-benzyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
InChI:
InChI=1S/C22H17N5/c1-3-9-16(10-4-1)15-23-20-18-13-7-8-14-19(18)22-25-24-21(27(22)26-20)17-11-5-2-6-12-17/h1-14H,15H2,(H,23,26)
InChI Key:
BGZRYVWWMJHNHC-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)CNc1nn2c(nnc2c2c1cccc2)c1ccccc1
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.148g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
351.413g/mol
Monoisotopic Mass:
351.148g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| 3-phenyl-6-(2-pyridyl)methyloxy-1,2,4-triazolo[3,4-a]phthalazines and analogues: high-affinity gamma-aminobutyric acid-A benzodiazepine receptor ligands with alpha 2, alpha 3, and alpha 5-subtype binding selectivity over alpha 1. | Journal of medicinal chemistry 20040325 |
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