5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxylic acid

• ChemBase ID: 33593
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(n2c(nn1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2n1CCC2
• InChI: InChI=1S/C6H7N3O2/c10-6(11)5-8-7-4-2-1-3-9(4)5/h1-3H2,(H,10,11)
• InChIKey: UOWJJYRMEMYUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxylic acid
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxylic acid
• Synonyms: 6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxylic acid

Database IDs

• CAS Number: 884504-87-4
• MDL Number: MFCD05864576
• PubChem SID: 160996900
• PubChem CID: 592621

CALCULATED PROPERTIES

• Acid pKa: 3.146851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8697617
• LogD (pH = 7.4): -3.9585838
• Log P: -0.6569755
• Molar Refractivity: 38.1951 cm^3
• Polarizability: 13.40231 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false