4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile

C17H15N5 — CID 10755867

IUPAC4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile
SMILESN#CCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C17H15N5/c18-12-4-5-13-22-20-17(19-21-22)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h1-3,6-11H,4-5,13H2
InChIKeyYPVWYSAPKXCQGD-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.31
Rot. Bonds5

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

4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile (PubChem CID 10755867) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile
PubChem CID10755867
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC Name4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile
SMILESN#CCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C17H15N5/c18-12-4-5-13-22-20-17(19-21-22)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h1-3,6-11H,4-5,13H2
InChIKeyYPVWYSAPKXCQGD-UHFFFAOYSA-N
XLogP3.31
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile?
The IUPAC name of 4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile (CID 10755867) is 4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile.
What is the SMILES notation for 4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile?
The canonical SMILES for 4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile is N#CCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile?
The InChIKey is YPVWYSAPKXCQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5/c18-12-4-5-13-22-20-17(19-21-22)16-10-8-15(9-11-16)14-6-2-1-3-7-14/h1-3,6-11H,4-5,13H2.
What are the key properties of 4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile?
4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile has a molecular weight of 289.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-phenylphenyl)tetrazol-2-yl]butanenitrile is sourced from PubChem (CID 10755867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).