5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole

C17H18N4O — CID 15006534

IUPAC5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole
SMILESc1ccc(CCCCOc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C17H18N4O/c1-2-6-14(7-3-1)8-4-5-13-22-16-11-9-15(10-12-16)17-18-20-21-19-17/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19,20,21)
InChIKeyQKJMHBIYIDVENZ-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.27
Rot. Bonds7

About 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole

5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole (PubChem CID 15006534) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole
PubChem CID15006534
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole
SMILESc1ccc(CCCCOc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C17H18N4O/c1-2-6-14(7-3-1)8-4-5-13-22-16-11-9-15(10-12-16)17-18-20-21-19-17/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19,20,21)
InChIKeyQKJMHBIYIDVENZ-UHFFFAOYSA-N
XLogP3.27
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole?
The IUPAC name of 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole (CID 15006534) is 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole?
The canonical SMILES for 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole is c1ccc(CCCCOc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole?
The InChIKey is QKJMHBIYIDVENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-6-14(7-3-1)8-4-5-13-22-16-11-9-15(10-12-16)17-18-20-21-19-17/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19,20,21).
What are the key properties of 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole?
5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole has a molecular weight of 294.36 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-phenylbutoxy)phenyl]-2H-tetrazole is sourced from PubChem (CID 15006534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).