5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole

• ChemBase ID: 309424
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: n12c(nnc1)CCC2
• Canonical SMILES: C1Cn2c(C1)nnc2
• InChI: InChI=1S/C5H7N3/c1-2-5-7-6-4-8(5)3-1/h4H,1-3H2
• InChIKey: BRXYDRIZVHRXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole
• Synonyms: 6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

Database IDs

• CAS Number: 116056-05-4
• MDL Number: MFCD14702916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.53284436
• LogD (pH = 7.4): -0.5319436
• Log P: -0.5319321
• Molar Refractivity: 31.4617 cm^3
• Polarizability: 10.921426 Å^3
• Polar Surface Area: 30.71 Å^2