3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 63105
• Molecular Formular: C6H10N4
• Molecular Mass: 138.1704
• Monoisotopic Mass: 138.09054634
• SMILES: N1CCn2c(nnc2C)C1
• Canonical SMILES: Cc1nnc2n1CCNC2
• InChI: InChI=1S/C6H10N4/c1-5-8-9-6-4-7-2-3-10(5)6/h7H,2-4H2,1H3
• InChIKey: WRGHYZWPWNOJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 3-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine; 3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

Database IDs

• CAS Number: 886886-04-0
• MDL Number: MFCD09832899
• PubChem SID: 162028844
• PubChem CID: 51606505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.580795
• LogD (pH = 7.4): -1.38907
• Log P: -1.2989447
• Molar Refractivity: 39.1724 cm^3
• Polarizability: 14.281004 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.579

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%