5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole

C23H29N3O — CID 135007998

IUPAC5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole
SMILESCCCCCCCCn1nnc(-c2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O/c1-3-4-5-6-7-11-18-26-23(20-14-16-21(27-2)17-15-20)22(24-25-26)19-12-9-8-10-13-19/h8-10,12-17H,3-7,11,18H2,1-2H3
InChIKeyZYEJHCUVOUQXNP-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.98
Rot. Bonds10

About 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole

5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole (PubChem CID 135007998) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole
PubChem CID135007998
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole
SMILESCCCCCCCCn1nnc(-c2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O/c1-3-4-5-6-7-11-18-26-23(20-14-16-21(27-2)17-15-20)22(24-25-26)19-12-9-8-10-13-19/h8-10,12-17H,3-7,11,18H2,1-2H3
InChIKeyZYEJHCUVOUQXNP-UHFFFAOYSA-N
XLogP5.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.98
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 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole?
The IUPAC name of 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole (CID 135007998) is 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole?
The canonical SMILES for 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole is CCCCCCCCn1nnc(-c2ccccc2)c1-c1ccc(OC)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole?
The InChIKey is ZYEJHCUVOUQXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-3-4-5-6-7-11-18-26-23(20-14-16-21(27-2)17-15-20)22(24-25-26)19-12-9-8-10-13-19/h8-10,12-17H,3-7,11,18H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole?
5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole has a molecular weight of 363.51 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-octyl-4-phenyltriazole is sourced from PubChem (CID 135007998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).