3-cyclopentyl-1H-1,2,4-triazole

• ChemBase ID: 58280
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: n1c(n[nH]c1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1n[nH]cn1
• InChI: InChI=1S/C7H11N3/c1-2-4-6(3-1)7-8-5-9-10-7/h5-6H,1-4H2,(H,8,9,10)
• InChIKey: ZINKSVIPXHPJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopentyl-1H-1,2,4-triazole
• Synonyms: 3-Cyclopentyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 1210317-84-2
• MDL Number: MFCD13188605
• PubChem SID: 162063043
• PubChem CID: 19068003

CALCULATED PROPERTIES

• Acid pKa: 11.964381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6751304
• LogD (pH = 7.4): 1.6728685
• Log P: 1.6753817
• Molar Refractivity: 40.1451 cm^3
• Polarizability: 14.656859 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false