1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole

C15H19N3O — CID 976045

IUPAC1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole
SMILESC=CCc1cc(C)cc(C)c1OCCn1cncn1
InChIInChI=1S/C15H19N3O/c1-4-5-14-9-12(2)8-13(3)15(14)19-7-6-18-11-16-10-17-18/h4,8-11H,1,5-7H2,2-3H3
InChIKeyBUHCPLHZSRYIBX-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.70
Rot. Bonds6

About 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole

1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 976045) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole
PubChem CID976045
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole
SMILESC=CCc1cc(C)cc(C)c1OCCn1cncn1
InChIInChI=1S/C15H19N3O/c1-4-5-14-9-12(2)8-13(3)15(14)19-7-6-18-11-16-10-17-18/h4,8-11H,1,5-7H2,2-3H3
InChIKeyBUHCPLHZSRYIBX-UHFFFAOYSA-N
XLogP2.70
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole (CID 976045) is 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole is C=CCc1cc(C)cc(C)c1OCCn1cncn1.
What is the InChIKey of 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is BUHCPLHZSRYIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-5-14-9-12(2)8-13(3)15(14)19-7-6-18-11-16-10-17-18/h4,8-11H,1,5-7H2,2-3H3.
What are the key properties of 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole?
1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 257.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethyl-6-prop-2-enylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 976045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).