N-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-(pyrrolidin-3-yl)acetamide

• ChemBase ID: 284360
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: c1(n(c(nn1)C1CC1)C)CN(C(=O)C)C1CCNC1
• Canonical SMILES: CC(=O)N(C1CNCC1)Cc1nnc(n1C)C1CC1
• InChI: InChI=1S/C13H21N5O/c1-9(19)18(11-5-6-14-7-11)8-12-15-16-13(17(12)2)10-3-4-10/h10-11,14H,3-8H2,1-2H3
• InChIKey: BKAVOQCLWMJLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-(pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-(pyrrolidin-3-yl)acetamide
• Synonyms: N-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-(pyrrolidin-3-yl)acetamide

Database IDs

• MDL Number: MFCD22392271
• PubChem SID: 180669891
• PubChem CID: 73994627

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.386745
• LogD (pH = 7.4): -3.9567995
• Log P: -1.1538829
• Molar Refractivity: 73.3975 cm^3
• Polarizability: 27.660116 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.396

Product Information

• Purity: 95%