3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carbohydrazide

• ChemBase ID: 27327
• Molecular Formular: C13H18ClN5O
• Molecular Mass: 295.76792
• Monoisotopic Mass: 295.1199879
• SMILES: C12(n3nc(nc3)Cl)CC3(C(=O)NN)CC(C1)CC(C2)C3
• Canonical SMILES: NNC(=O)C12CC3CC(C1)CC(C2)(C3)n1cnc(n1)Cl
• InChI: InChI=1S/C13H18ClN5O/c14-11-16-7-19(18-11)13-4-8-1-9(5-13)3-12(2-8,6-13)10(20)17-15/h7-9H,1-6,15H2,(H,17,20)
• InChIKey: LYIUVLMHHXZHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carbohydrazide
• IUPAC Traditional name: 3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbohydrazide
• Synonyms: 3-(3-Chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carbohydrazide

Database IDs

• MDL Number: MFCD03423231
• PubChem SID: 160990634
• PubChem CID: 4104592

CALCULATED PROPERTIES

• Acid pKa: 11.72015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1003863
• LogD (pH = 7.4): 1.1028141
• Log P: 1.1028644
• Molar Refractivity: 87.7495 cm^3
• Polarizability: 29.04957 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false