3-[5-(1,3-Thiazol-2-yl)tetrazol-2-yl]benzonitrile

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Basic information

CAS: 507268-43-1
Standard SMILES: N#Cc1cccc(-n2nnc(-c3nccs3)n2)c1
InChIKey: UUMQZMFEQAZTLV-UHFFFAOYSA-N
Molecular formula: C11H6N6S
Average molar mass: 254.27 g/mol
Monoisotopic mass: 254.03746539

Names & identifiers

Preferred name: 3-[5-(1,3-Thiazol-2-yl)tetrazol-2-yl]benzonitrile
IUPAC: 3-[5-(1,3-thiazol-2-yl)tetrazol-2-yl]benzonitrile

Names & synonyms

CHEMBL1867573-[5-(1,3-thiazol-2-yl)tetrazol-2-yl]benzonitrile507268-43-1SCHEMBL4699591DTXSID40431495BDBM50155003SY5254543-(5-Thiazol-2-yl-tetrazol-2-yl)-benzonitrile3-[5-(Thiazol-2-yl)-2H-tetrazol-2-yl]benzonitrile3-[5-(1,3-thiazol-2-yl)-2h-tetrazol-2-yl]benzonitrile

Database identifiers

CAS: 507268-43-1
PubChem CID: 9834869
DTXSID: DTXSID40431495
ChEMBL: CHEMBL186757

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 109 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 342

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Compound notes

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