Benzonitrile, 4-(6-ethoxy-1,2,4-triazolo(3,4-a)phthalazin-3-yl)-

HCID 55728

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Basic information

CAS: 87540-44-1
Standard SMILES: CCOc1cccc2c1cnn1c(-c3ccc(C#N)cc3)nnc21
InChIKey: SABHNJHETNRYFZ-UHFFFAOYSA-N
Molecular formula: C18H13N5O
Average molar mass: 315.3 g/mol
Monoisotopic mass: 315.11201006

Names & identifiers

Preferred name: Benzonitrile, 4-(6-ethoxy-1,2,4-triazolo(3,4-a)phthalazin-3-yl)-
IUPAC: 4-(7-ethoxy-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzonitrile

Names & synonyms

87540-44-1BENZONITRILE, 4-(6-ETHOXY-1,2,4-TRIAZOLO(3,4-a)PHTHALAZIN-3-YL)-4-(6-Ethoxy-1,2,4-triazolo(3,4-a)phthalazin-3-yl)benzonitrileDTXSID20236420RefChem:328070DTXCID201589114-(7-ethoxy[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzonitrile

Database identifiers

CAS: 87540-44-1
PubChem CID: 55728
DTXSID: DTXSID20236420

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 76.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 483

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