1-cyclopropyl-4-(piperidin-4-yl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one hydrochloride

• ChemBase ID: 62241
• Molecular Formular: C9H16ClN5O
• Molecular Mass: 245.70924
• Monoisotopic Mass: 245.10433784
• SMILES: n1(c(=O)n(nn1)C1CCNCC1)C1CC1.Cl
• Canonical SMILES: O=c1n(nnn1C1CC1)C1CCNCC1.Cl
• InChI: InChI=1S/C9H15N5O.ClH/c15-9-13(7-1-2-7)11-12-14(9)8-3-5-10-6-4-8;/h7-8,10H,1-6H2;1H
• InChIKey: YYKLAKIDTFSZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-(piperidin-4-yl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one hydrochloride
• IUPAC Traditional name: 1-cyclopropyl-4-(piperidin-4-yl)-1,2,3,4-tetrazol-5-one hydrochloride
• Synonyms: 1-Cyclopropyl-4-piperidin-4-yl-1,4-dihydro-tetrazol-5-one hydrochloride

Database IDs

• MDL Number: MFCD21605865
• PubChem SID: 162027980
• PubChem CID: 71298609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.146611
• LogD (pH = 7.4): -1.2231704
• Log P: 1.052256
• Molar Refractivity: 58.132 cm^3
• Polarizability: 20.751822 Å^3
• Polar Surface Area: 60.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false