methyl (1R,2S)-2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate hydrochloride

• ChemBase ID: 120165
• Molecular Formular: C10H17ClN4O2
• Molecular Mass: 260.72058
• Monoisotopic Mass: 260.10400348
• SMILES: n1c(n[nH]c1N)[C@@H]1[C@H](C(=O)OC)CCCC1.Cl
• Canonical SMILES: COC(=O)[C@@H]1CCCC[C@@H]1c1n[nH]c(n1)N.Cl
• InChI: InChI=1S/C10H16N4O2.ClH/c1-16-9(15)7-5-3-2-4-6(7)8-12-10(11)14-13-8;/h6-7H,2-5H2,1H3,(H3,11,12,13,14);1H/t6-,7+;/m0./s1
• InChIKey: LUXYDFXMBOYVKP-UOERWJHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2S)-2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1R,2S)-2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate hydrochloride
• Synonyms: (1R,2S)-methyl 2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylate hydrochloride

Database IDs

• PubChem SID: 162214518
• PubChem CID: 56723821

CALCULATED PROPERTIES

• Acid pKa: 8.433796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3540914
• LogD (pH = 7.4): 1.3435155
• Log P: 1.3811618
• Molar Refractivity: 59.9288 cm^3
• Polarizability: 22.223291 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl