2H-Tetrazole-2-propanenitrile, 5-(4-(phenylmethoxy)phenyl)-
Basic information
- CAS
130019-22-6- Standard SMILES
N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1- InChIKey
FWRQMAVAOSMPTQ-UHFFFAOYSA-N- Molecular formula
- C17H15N5O
- Average molar mass
- 305.33 g/mol
- Monoisotopic mass
- 305.12766012
Names & identifiers
- Preferred name
- 2H-Tetrazole-2-propanenitrile, 5-(4-(phenylmethoxy)phenyl)-
- IUPAC
- 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile
- English name
- 2H-Tetrazole-2-propanenitrile, 5-(4-(phenylmethoxy)phenyl)-
- Molecular formula
- C17H15N5O
- Molecular weight
- 305.33
Names & synonyms
130019-22-62H-Tetrazole-2-propanenitrile, 5-(4-(phenylmethoxy)phenyl)-DTXSID20156295RefChem:1065359DTXCID60787865-(4-(Phenylmethoxy)phenyl)-2-(3-cyanoethyl)-tetrazoleCHEMBL4342615-(4-(Phenylmethoxy)phenyl)-2H-tetrazole-2-propanenitrile3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrileSCHEMBL14527001BDBM500298153-[5-(4-Benzyloxy-phenyl)-tetrazol-2-yl]-propionitrile
Show more names
5-[4-(phenylmethoxy)-phenyl]-2-(2-cyanoethyl)tetrazole3-{5-[4-(benzyloxy)phenyl]-2h-tetrazol-2-yl}propanenitrile
Database identifiers
- CAS
130019-22-6- PubChem CID
- 3076090
- DTXSID
DTXSID20156295- ChEMBL
CHEMBL434261- Nikkaji
- J710.533I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 76.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 395
Physicochemical properties
- Boiling point
- 549.8 · 549.8±60.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 0.28 · 0.28±0.12(Predicted)
- EWG's Food Scores
- 1 · 1
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Compound notes
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