1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}ethan-1-amine

• ChemBase ID: 253602
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: c1(n2c(nn1)CCC2)C(N)C
• Canonical SMILES: CC(c1nnc2n1CCC2)N
• InChI: InChI=1S/C7H12N4/c1-5(8)7-10-9-6-3-2-4-11(6)7/h5H,2-4,8H2,1H3
• InChIKey: XUTYRPGBNPZBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}ethan-1-amine
• IUPAC Traditional name: 1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}ethanamine
• Synonyms: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

Database IDs

• MDL Number: MFCD09040605
• PubChem SID: 164309512
• PubChem CID: 16227920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3005123
• LogD (pH = 7.4): -1.6267617
• Log P: -0.764233
• Molar Refractivity: 43.756 cm^3
• Polarizability: 16.11521 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.686

Product Information

• Purity: 95%