2-(1H-1,2,3,4-tetrazol-5-yl)pyrimidine

• ChemBase ID: 308902
• Molecular Formular: C5H4N6
• Molecular Mass: 148.12546
• Monoisotopic Mass: 148.04974416
• SMILES: c1(nnn[nH]1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)c1nnn[nH]1
• InChI: InChI=1S/C5H4N6/c1-2-6-4(7-3-1)5-8-10-11-9-5/h1-3H,(H,8,9,10,11)
• InChIKey: BXQGZGGMGJOXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-5-yl)pyrimidine
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-yl)pyrimidine
• Synonyms: 2-(1H-tetrazol-5-yl)pyrimidine

Database IDs

• CAS Number: 13600-33-4
• MDL Number: MFCD12093705

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4246359
• LogD (pH = 7.4): -1.4502301
• Log P: 0.10041827
• Molar Refractivity: 60.3594 cm^3
• Polarizability: 13.320266 Å^3
• Polar Surface Area: 80.24 Å^2