5-(1H-1,2,3-benzotriazol-1-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 30401
• Molecular Formular: C11H12N6S
• Molecular Mass: 260.31818
• Monoisotopic Mass: 260.08441541
• SMILES: n1(nnc2c1cccc2)Cc1sc(nn1)NCC
• Canonical SMILES: CCNc1nnc(s1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C11H12N6S/c1-2-12-11-15-14-10(18-11)7-17-9-6-4-3-5-8(9)13-16-17/h3-6H,2,7H2,1H3,(H,12,15)
• InChIKey: AXBQTFITQHXSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,2,3-benzotriazol-1-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(1,2,3-benzotriazol-1-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
• Synonyms: (5-Benzotriazol-1-ylmethyl-[1,3,4]thiadiazol-2-yl) -ethyl-amine

Database IDs

• MDL Number: MFCD03750815
• PubChem SID: 160993708
• PubChem CID: 857015

CALCULATED PROPERTIES

• Acid pKa: 14.348617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5114695
• LogD (pH = 7.4): 1.5114799
• Log P: 1.51148
• Molar Refractivity: 82.9606 cm^3
• Polarizability: 26.861862 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false