1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole

C18H19N3O — CID 2948954

IUPAC1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole
SMILESc1ccc(-c2ccc(OCCCCn3cncn3)cc2)cc1
InChIInChI=1S/C18H19N3O/c1-2-6-16(7-3-1)17-8-10-18(11-9-17)22-13-5-4-12-21-15-19-14-20-21/h1-3,6-11,14-15H,4-5,12-13H2
InChIKeyDOQZJHRVFBMVPH-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.80
Rot. Bonds7

About 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole

1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole (PubChem CID 2948954) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole
PubChem CID2948954
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole
SMILESc1ccc(-c2ccc(OCCCCn3cncn3)cc2)cc1
InChIInChI=1S/C18H19N3O/c1-2-6-16(7-3-1)17-8-10-18(11-9-17)22-13-5-4-12-21-15-19-14-20-21/h1-3,6-11,14-15H,4-5,12-13H2
InChIKeyDOQZJHRVFBMVPH-UHFFFAOYSA-N
XLogP3.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
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 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole (CID 2948954) is 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole is c1ccc(-c2ccc(OCCCCn3cncn3)cc2)cc1.
What is the InChIKey of 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole?
The InChIKey is DOQZJHRVFBMVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-2-6-16(7-3-1)17-8-10-18(11-9-17)22-13-5-4-12-21-15-19-14-20-21/h1-3,6-11,14-15H,4-5,12-13H2.
What are the key properties of 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole?
1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole has a molecular weight of 293.37 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-phenylphenoxy)butyl]-1,2,4-triazole is sourced from PubChem (CID 2948954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).