5-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 58776
• Molecular Formular: C4H6N8
• Molecular Mass: 166.14404
• Monoisotopic Mass: 166.07154223
• SMILES: [nH]1c(nc(n1)N)c1nc(n[nH]1)N
• Canonical SMILES: Nc1nc([nH]n1)c1[nH]nc(n1)N
• InChI: InChI=1S/C4H6N8/c5-3-7-1(9-11-3)2-8-4(6)12-10-2/h(H3,5,7,9,11)(H3,6,8,10,12)
• InChIKey: SHHKWIJFVUHKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(5-amino-2H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine
• Synonyms: 2H,2'H-3,3'-Bi-1,2,4-triazole-5,5'-diamine

Database IDs

• MDL Number: MFCD00625841
• PubChem SID: 162063539
• PubChem CID: 573397

CALCULATED PROPERTIES

• Acid pKa: 10.903868
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.68941504
• LogD (pH = 7.4): -0.6895233
• Log P: -0.6893902
• Molar Refractivity: 66.1408 cm^3
• Polarizability: 14.2442465 Å^3
• Polar Surface Area: 135.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false