2-[N-cyclopentyl-3-(1H-1,2,4-triazol-1-yl)propanamido]acetic acid

• ChemBase ID: 236909
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: n1cnn(c1)CCC(=O)N(CC(=O)O)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC(=O)O)CCn1ncnc1
• InChI: InChI=1S/C12H18N4O3/c17-11(5-6-15-9-13-8-14-15)16(7-12(18)19)10-3-1-2-4-10/h8-10H,1-7H2,(H,18,19)
• InChIKey: NOQANIURRMBVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-cyclopentyl-3-(1H-1,2,4-triazol-1-yl)propanamido]acetic acid
• IUPAC Traditional name: [N-cyclopentyl-3-(1,2,4-triazol-1-yl)propanamido]acetic acid
• Synonyms: 2-[N-cyclopentyl-3-(1H-1,2,4-triazol-1-yl)propanamido]acetic acid

Database IDs

• MDL Number: MFCD12525239
• PubChem SID: 164292819
• PubChem CID: 54926612

CALCULATED PROPERTIES

• Acid pKa: 3.6437511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9885211
• LogD (pH = 7.4): -3.4386797
• Log P: -0.27635354
• Molar Refractivity: 79.0329 cm^3
• Polarizability: 25.77351 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%