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

• ChemBase ID: 284357
• Molecular Formular: C10H19N5
• Molecular Mass: 209.29136
• Monoisotopic Mass: 209.16404563
• SMILES: c1(n(c(nn1)C)C)CN(C1CCNC1)C
• Canonical SMILES: CN(C1CNCC1)Cc1nnc(n1C)C
• InChI: InChI=1S/C10H19N5/c1-8-12-13-10(15(8)3)7-14(2)9-4-5-11-6-9/h9,11H,4-7H2,1-3H3
• InChIKey: AOIGVSOJADGOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18325772
• PubChem SID: 180669888
• PubChem CID: 63301337

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4156723
• LogD (pH = 7.4): -4.16262
• Log P: -1.1605734
• Molar Refractivity: 61.7271 cm^3
• Polarizability: 23.159466 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.062

Product Information

• Purity: 95%