(4-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)methanamine

• ChemBase ID: 17419
• Molecular Formular: C11H11N5S
• Molecular Mass: 245.30354
• Monoisotopic Mass: 245.07351638
• SMILES: c1(c2ccc(cc2)CN)nn2c(s1)nnc2C
• Canonical SMILES: NCc1ccc(cc1)c1sc2n(n1)c(nn2)C
• InChI: InChI=1S/C11H11N5S/c1-7-13-14-11-16(7)15-10(17-11)9-4-2-8(6-12)3-5-9/h2-5H,6,12H2,1H3
• InChIKey: WYXRKZMSYYCHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)methanamine
• IUPAC Traditional name: (4-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)methanamine
• Synonyms: 4-(3-Methyl-[1,2,4]triazolo[3,4-b][1,3,4]-thiadiazol-6-yl)-benzylamine; (4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl)methanamine

Database IDs

• MDL Number: MFCD06666874
• PubChem SID: 160980726
• PubChem CID: 3161676

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3440409
• LogD (pH = 7.4): -1.0013177
• Log P: 0.9641
• Molar Refractivity: 99.841 cm^3
• Polarizability: 25.634336 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false