2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol

C18H16BrN3O2 — CID 118731835

IUPAC2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
SMILESC=CCc1ccc(OCc2cn(-c3ccc(Br)cc3)nn2)c(O)c1
InChIInChI=1S/C18H16BrN3O2/c1-2-3-13-4-9-18(17(23)10-13)24-12-15-11-22(21-20-15)16-7-5-14(19)6-8-16/h2,4-11,23H,1,3,12H2
InChIKeyRXXGLSCHYSXDIR-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.04
Rot. Bonds6

About 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol

2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol (PubChem CID 118731835) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
PubChem CID118731835
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Name2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
SMILESC=CCc1ccc(OCc2cn(-c3ccc(Br)cc3)nn2)c(O)c1
InChIInChI=1S/C18H16BrN3O2/c1-2-3-13-4-9-18(17(23)10-13)24-12-15-11-22(21-20-15)16-7-5-14(19)6-8-16/h2,4-11,23H,1,3,12H2
InChIKeyRXXGLSCHYSXDIR-UHFFFAOYSA-N
XLogP4.04
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
The IUPAC name of 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol (CID 118731835) is 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol.
What is the SMILES notation for 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
The canonical SMILES for 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol is C=CCc1ccc(OCc2cn(-c3ccc(Br)cc3)nn2)c(O)c1.
What is the InChIKey of 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
The InChIKey is RXXGLSCHYSXDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-2-3-13-4-9-18(17(23)10-13)24-12-15-11-22(21-20-15)16-7-5-14(19)6-8-16/h2,4-11,23H,1,3,12H2.
What are the key properties of 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol has a molecular weight of 386.25 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol is sourced from PubChem (CID 118731835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).