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3-Benzyl-6-isopropyl-5-phen-oxy-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

ABSTRACT: In the title compound, C(20)H(19)N(5)O(2), all atoms of the 1,2,3-triazolo[4,5-d]pyrimidine ring system are essentially coplanar [maximum deviation = 0.015?(2)?Å], indicating the existence of a conjugate system in which each carbon and nitrogen atom is sp(2) hybridized and ten ? electrons (three from carbon atoms and seven from nitrogen atoms) constitute an aromatic heterocycle. The ring system forms dihedral angles of 68.37?(10) and 71.57?(9)° with the phenyl rings. The crystal packing is stabilized by van der Waals inter-actions and intermolecular C-H?? interactions.

SUBMITTER: Deng SH

PROVIDER: S-EPMC2971348 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

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3-Benzyl-6-isopropyl-5-phen-oxy-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one.

Deng Shou-Heng SH Wang Hong-Mei HM Chen Ping P Ma Jun-Kai JK Cao Feng-Jun FJ

Acta crystallographica. Section E, Structure reports online 20091017 Pt 11

In the title compound, C(20)H(19)N(5)O(2), all atoms of the 1,2,3-triazolo[4,5-d]pyrimidine ring system are essentially coplanar [maximum deviation = 0.015 (2) Å], indicating the existence of a conjugate system in which each carbon and nitrogen atom is sp(2) hybridized and ten π electrons (three from carbon atoms and seven from nitrogen atoms) constitute an aromatic heterocycle. The ring system forms dihedral angles of 68.37 (10) and 71.57 (9)° with the phenyl rings. The crystal packing is stabi ...[more]

PMID: 21578326

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