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

• ChemBase ID: 254218
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: n12c(nnc1CCC2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nnc2n1CCC2
• InChI: InChI=1S/C11H12N4/c12-9-5-3-8(4-6-9)11-14-13-10-2-1-7-15(10)11/h3-6H,1-2,7,12H2
• InChIKey: QXUALDFCUAMVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802115
• PubChem SID: 164310128
• PubChem CID: 17541514

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65778595
• LogD (pH = 7.4): 0.6638346
• Log P: 0.6639122
• Molar Refractivity: 71.2637 cm^3
• Polarizability: 22.301577 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313°C
• Hydrophobicity(logP): 0.195

Product Information

• Purity: 95%