4-(1,2,3-thiadiazol-4-yl)benzonitrile

• ChemBase ID: 85947
• Molecular Formular: C9H5N3S
• Molecular Mass: 187.2211
• Monoisotopic Mass: 187.02041818
• SMILES: n1nc(cs1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C9H5N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H
• InChIKey: LOLQDXFKXGCNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)benzonitrile
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)benzonitrile
• Synonyms: 4-(1,2,3-Thiadiazol-4-yl)benzonitrile

Database IDs

• CAS Number: 82894-99-3
• MDL Number: MFCD00052190
• PubChem SID: 162073063
• PubChem CID: 2739284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.451155
• LogD (pH = 7.4): 2.4511554
• Log P: 2.4511554
• Molar Refractivity: 50.8418 cm^3
• Polarizability: 20.033386 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%