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

C18H16ClN3O2 — CID 118731837

IUPAC2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
SMILESC=CCc1ccc(OCc2cn(-c3ccccc3Cl)nn2)c(O)c1
InChIInChI=1S/C18H16ClN3O2/c1-2-5-13-8-9-18(17(23)10-13)24-12-14-11-22(21-20-14)16-7-4-3-6-15(16)19/h2-4,6-11,23H,1,5,12H2
InChIKeyYSRDZGXUMDPSLK-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.93
Rot. Bonds6

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

2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol (PubChem CID 118731837) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
PubChem CID118731837
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
SMILESC=CCc1ccc(OCc2cn(-c3ccccc3Cl)nn2)c(O)c1
InChIInChI=1S/C18H16ClN3O2/c1-2-5-13-8-9-18(17(23)10-13)24-12-14-11-22(21-20-14)16-7-4-3-6-15(16)19/h2-4,6-11,23H,1,5,12H2
InChIKeyYSRDZGXUMDPSLK-UHFFFAOYSA-N
XLogP3.93
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.93
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-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
The IUPAC name of 2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol (CID 118731837) is 2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
The canonical SMILES for 2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol is C=CCc1ccc(OCc2cn(-c3ccccc3Cl)nn2)c(O)c1.
What is the InChIKey of 2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
The InChIKey is YSRDZGXUMDPSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-2-5-13-8-9-18(17(23)10-13)24-12-14-11-22(21-20-14)16-7-4-3-6-15(16)19/h2-4,6-11,23H,1,5,12H2.
What are the key properties of 2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol?
2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol has a molecular weight of 341.80 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol is sourced from PubChem (CID 118731837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).