[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 307325
• Molecular Formular: C7H14N4O
• Molecular Mass: 170.21226
• Monoisotopic Mass: 170.11676109
• SMILES: n1(c(nnc1)CN)CCCOC
• Canonical SMILES: COCCCn1cnnc1CN
• InChI: InChI=1S/C7H14N4O/c1-12-4-2-3-11-6-9-10-7(11)5-8/h6H,2-5,8H2,1H3
• InChIKey: OGBFCBXQAIYCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methanamine
• Synonyms: 1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methanamine

Database IDs

• MDL Number: MFCD09055324

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9912112
• LogD (pH = 7.4): -2.2977922
• Log P: -1.6700807
• Molar Refractivity: 47.835 cm^3
• Polarizability: 17.630354 Å^3
• Polar Surface Area: 65.96 Å^2