5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-3-amine; nitric acid

• ChemBase ID: 124133
• Molecular Formular: C10H11N5O5
• Molecular Mass: 281.22484
• Monoisotopic Mass: 281.07601848
• SMILES: n1c(C2Oc3c(OC2)cccc3)[nH]nc1N.[N+](=O)([O-])O
• Canonical SMILES: Nc1n[nH]c(n1)C1COc2c(O1)cccc2.[O-][N+](=O)O
• InChI: InChI=1S/C10H10N4O2.HNO3/c11-10-12-9(13-14-10)8-5-15-6-3-1-2-4-7(6)16-8;2-1(3)4/h1-4,8H,5H2,(H3,11,12,13,14);(H,2,3,4)
• InChIKey: ZCJLHBWHRQOJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-3-amine; nitric acid
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-3-amine; acid, nitric
• Synonyms: 5-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)-1H-1,2,4-triazol-3-amine nitrate

Database IDs

• PubChem SID: 162218486
• PubChem CID: 51051950

CALCULATED PROPERTIES

• Acid pKa: 12.019585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9634616
• LogD (pH = 7.4): 0.963488
• Log P: 0.9634986
• Molar Refractivity: 58.2082 cm^3
• Polarizability: 21.338572 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3