5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethanamine

• ChemBase ID: 90439
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: n12c(nnc1CCC2)CN
• Canonical SMILES: NCc1nnc2n1CCC2
• InChI: InChI=1S/C6H10N4/c7-4-6-9-8-5-2-1-3-10(5)6/h1-4,7H2
• InChIKey: URJJLLGHIBAONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethanamine
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethanamine
• Synonyms: (6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)methylamine; 3-(Aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole; (6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amine; 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)methanamine

Database IDs

• CAS Number: 923156-44-9
• MDL Number: MFCD08691190
• PubChem SID: 162077247
• PubChem CID: 16227468

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.690375
• LogD (pH = 7.4): -1.9957838
• Log P: -1.3329972
• Molar Refractivity: 39.2621 cm^3
• Polarizability: 14.280625 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 20 - 22°C; 79°C
• Hydrophobicity(logP): -1.995

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%