7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile

C20H21N5 — CID 10830358

IUPAC7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile
SMILESN#CCCCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C20H21N5/c21-15-7-2-1-3-8-16-25-23-20(22-24-25)19-13-11-18(12-14-19)17-9-5-4-6-10-17/h4-6,9-14H,1-3,7-8,16H2
InChIKeyIQBACVNJTDXKNH-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.48
Rot. Bonds8

About 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile

7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile (PubChem CID 10830358) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile.

Molecular Properties

Compound Name7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile
PubChem CID10830358
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile
SMILESN#CCCCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C20H21N5/c21-15-7-2-1-3-8-16-25-23-20(22-24-25)19-13-11-18(12-14-19)17-9-5-4-6-10-17/h4-6,9-14H,1-3,7-8,16H2
InChIKeyIQBACVNJTDXKNH-UHFFFAOYSA-N
XLogP4.48
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Cgp 45688
CID 131798
2-Benzyl-5-phenyl-2h-tetrazole
CID 285167
5-phenyl-2-(2-phenylpropan-2-yl)-2H-tetrazole
CID 1289594
2H-Tetrazole, 2-ethyl-5-phenyl-
CID 14524424
2-(2-Methylpropyl)-5-[(4-phenylphenyl)methyl]tetrazole
CID 44448617
3-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzonitrile
CID 886657
2-(5-Biphenyl-4-yl-tetrazol-2-yl)-ethanol
CID 10659394
3-(5-Biphenyl-4-yl-tetrazol-2-yl)-propionitrile
CID 10802348
5-(4-fluorophenyl)-2-(2-methylbenzyl)-2H-tetrazole
CID 738168
3-[5-(2-Fluoro-phenyl)-tetrazol-2-yl]-propionitrile
CID 591006
2H-Tetrazole, 5-[1,1'-biphenyl]-4-yl-
CID 112946
3-[5-(4-Propan-2-ylphenyl)tetrazol-2-yl]propanenitrile
CID 3184587

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile?
The IUPAC name of 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile (CID 10830358) is 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile.
What is the SMILES notation for 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile?
The canonical SMILES for 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile is N#CCCCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile?
The InChIKey is IQBACVNJTDXKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c21-15-7-2-1-3-8-16-25-23-20(22-24-25)19-13-11-18(12-14-19)17-9-5-4-6-10-17/h4-6,9-14H,1-3,7-8,16H2.
What are the key properties of 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile?
7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile has a molecular weight of 331.42 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-phenylphenyl)tetrazol-2-yl]heptanenitrile is sourced from PubChem (CID 10830358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).