5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole

C23H22N4O — CID 134137409

IUPAC5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole
SMILESc1ccc(CCCCOc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)cc1
InChIInChI=1S/C23H22N4O/c1-2-7-18(8-3-1)9-4-5-16-28-22-14-12-19(13-15-22)20-10-6-11-21(17-20)23-24-26-27-25-23/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,24,25,26,27)
InChIKeyNLFQWBIPTSKJEQ-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.94
Rot. Bonds8

About 5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole

5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole (PubChem CID 134137409) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole
PubChem CID134137409
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole
SMILESc1ccc(CCCCOc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)cc1
InChIInChI=1S/C23H22N4O/c1-2-7-18(8-3-1)9-4-5-16-28-22-14-12-19(13-15-22)20-10-6-11-21(17-20)23-24-26-27-25-23/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,24,25,26,27)
InChIKeyNLFQWBIPTSKJEQ-UHFFFAOYSA-N
XLogP4.94
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.94
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-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole (CID 134137409) is 5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole is c1ccc(CCCCOc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)cc1.
What is the InChIKey of 5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole?
The InChIKey is NLFQWBIPTSKJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-2-7-18(8-3-1)9-4-5-16-28-22-14-12-19(13-15-22)20-10-6-11-21(17-20)23-24-26-27-25-23/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,24,25,26,27).
What are the key properties of 5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole?
5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole has a molecular weight of 370.46 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-phenylbutoxy)phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 134137409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).