4-Benzyl-6-hydroxy-1,2,4,5-tetrahydro-3H-1,4,7-benzotriazonin-3-one

HCID 3076271

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Basic information

CAS: 130604-28-3
Standard SMILES: O=C1CN(Cc2ccccc2)C(=O)CNc2ccccc2N1
InChIKey: REACKCFXHYUNQT-UHFFFAOYSA-N
Molecular formula: C17H17N3O2
Average molar mass: 295.34 g/mol
Monoisotopic mass: 295.13207679

Names & identifiers

Preferred name: 4-Benzyl-6-hydroxy-1,2,4,5-tetrahydro-3H-1,4,7-benzotriazonin-3-one
IUPAC: 4-benzyl-1,2,5,7-tetrahydro-1,4,7-benzotriazonine-3,6-dione

Names & synonyms

130604-28-3DTXSID809268304-Benzyl-6-hydroxy-1,2,4,5-tetrahydro-3H-1,4,7-benzotriazonin-3-oneRefChem:1070366DTXCID201355636BRN 47607413,4,6,7-Tetrahydro-4-(phenylmethyl)-1H-1,4,7-benzotriazonine-2,5-dione1H-1,4,7-Benzotriazonine-2,5-dione, 3,4,6,7-tetrahydro-4-(phenylmethyl)-

Database identifiers

CAS: 130604-28-3
PubChem CID: 3076271
DTXSID: DTXSID80926830

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 61.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 22
Formal charge: 0
Complexity: 407

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