4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile

C21H14N6 — CID 71347875

IUPAC4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile
SMILESN#Cc1ccc(N2N=C(c3ccccc3)NN2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H14N6/c22-14-16-6-10-19(11-7-16)26-24-21(18-4-2-1-3-5-18)25-27(26)20-12-8-17(15-23)9-13-20/h1-13H,(H,24,25)
InChIKeyRSRGRDKPYHCNHI-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.54
Rot. Bonds3

About 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile

4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile (PubChem CID 71347875) has the molecular formula C21H14N6 and a molecular weight of 350.39 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile
PubChem CID71347875
Molecular FormulaC21H14N6
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Name4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile
SMILESN#Cc1ccc(N2N=C(c3ccccc3)NN2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H14N6/c22-14-16-6-10-19(11-7-16)26-24-21(18-4-2-1-3-5-18)25-27(26)20-12-8-17(15-23)9-13-20/h1-13H,(H,24,25)
InChIKeyRSRGRDKPYHCNHI-UHFFFAOYSA-N
XLogP3.54
TPSA78.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile (CID 71347875) is 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile is N#Cc1ccc(N2N=C(c3ccccc3)NN2c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile?
The InChIKey is RSRGRDKPYHCNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6/c22-14-16-6-10-19(11-7-16)26-24-21(18-4-2-1-3-5-18)25-27(26)20-12-8-17(15-23)9-13-20/h1-13H,(H,24,25).
What are the key properties of 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile?
4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile has a molecular weight of 350.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-5-phenyl-1H-tetrazol-2-yl]benzonitrile is sourced from PubChem (CID 71347875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).