5H,6H,7H-pyrrolo[1,2-d][1,2,3,4]tetrazole

• ChemBase ID: 80256
• Molecular Formular: C4H6N4
• Molecular Mass: 110.11724
• Monoisotopic Mass: 110.05924621
• SMILES: n1nn2CCCc2n1
• Canonical SMILES: C1Cn2c(C1)nnn2
• InChI: InChI=1S/C4H6N4/c1-2-4-5-6-7-8(4)3-1/h1-3H2
• InChIKey: JQVQJNCRSPEZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-pyrrolo[1,2-d][1,2,3,4]tetrazole
• IUPAC Traditional name: 5H,6H,7H-pyrrolo[1,2-d][1,2,3,4]tetrazole
• Synonyms: 6,7-dihydro-5H-pyrrolo[1,2-d][1,2,3,4]tetraazole

Database IDs

• MDL Number: MFCD00159720
• PubChem SID: 162067376
• PubChem CID: 275501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29722103
• LogD (pH = 7.4): -0.29722062
• Log P: -0.2972206
• Molar Refractivity: 40.8706 cm^3
• Polarizability: 10.1045065 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true