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

• ChemBase ID: 284358
• Molecular Formular: C12H21N5
• Molecular Mass: 235.32864
• Monoisotopic Mass: 235.1796957
• SMILES: n1(c(nnc1C1CC1)CN(C1CCNC1)C)C
• Canonical SMILES: CN(C1CNCC1)Cc1nnc(n1C)C1CC1
• InChI: InChI=1S/C12H21N5/c1-16(10-5-6-13-7-10)8-11-14-15-12(17(11)2)9-3-4-9/h9-10,13H,3-8H2,1-2H3
• InChIKey: GELVLZOPZWMHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22566099
• PubChem SID: 180669889
• PubChem CID: 71873200

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6349704
• LogD (pH = 7.4): -3.3828115
• Log P: -0.38077718
• Molar Refractivity: 69.1263 cm^3
• Polarizability: 26.112679 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.618

Product Information

• Purity: 95%