2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile

C28H21N5 — CID 176681364

IUPAC2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C28H21N5/c29-19-24-5-1-2-6-25(24)22-15-11-20(12-16-22)9-10-21-13-17-23(18-14-21)26-7-3-4-8-27(26)28-30-32-33-31-28/h1-8,11-18H,9-10H2,(H,30,31,32,33)
InChIKeyIMYGNALAXJWHGA-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.86
Rot. Bonds6

About 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile

2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile (PubChem CID 176681364) has the molecular formula C28H21N5 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile
PubChem CID176681364
Molecular FormulaC28H21N5
Molecular Weight427.51 g/mol
Exact Mass427.18
IUPAC Name2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C28H21N5/c29-19-24-5-1-2-6-25(24)22-15-11-20(12-16-22)9-10-21-13-17-23(18-14-21)26-7-3-4-8-27(26)28-30-32-33-31-28/h1-8,11-18H,9-10H2,(H,30,31,32,33)
InChIKeyIMYGNALAXJWHGA-UHFFFAOYSA-N
XLogP5.86
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(bromomethyl)phenyl]benzoic acid;2-[4-(bromomethyl)phenyl]benzonitrile;5-[2-[4-(bromomethyl)phenyl]phenyl]-2H-tetrazole;methyl 2-[4-(bromomethyl)phenyl]benzoate
CID 160863630
5-[4-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]-2H-tetrazole
CID 15279617
5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
CID 67613787
1-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazolidin-1-ium-3,5-dithione
CID 19903675
[4-(2-cyanophenyl)phenyl]methylazanium
CID 34364496
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467
2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile
CID 90994167
2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 87118850
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
potassium;hydride;4-[2-(2H-tetrazol-5-yl)phenyl]benzaldehyde
CID 173044434
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
5-[2-[4-(2,2-dimethylpropyl)phenyl]phenyl]-2H-tetrazole;morpholine
CID 159487729

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile (CID 176681364) is 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile?
The InChIKey is IMYGNALAXJWHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5/c29-19-24-5-1-2-6-25(24)22-15-11-20(12-16-22)9-10-21-13-17-23(18-14-21)26-7-3-4-8-27(26)28-30-32-33-31-28/h1-8,11-18H,9-10H2,(H,30,31,32,33).
What are the key properties of 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile?
2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile has a molecular weight of 427.51 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 176681364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).