(4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate

C19H16FN3O2 — CID 27374095

IUPAC(4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESC=Cc1ccc(COC(=O)c2nnn(-c3cccc(F)c3)c2C)cc1
InChIInChI=1S/C19H16FN3O2/c1-3-14-7-9-15(10-8-14)12-25-19(24)18-13(2)23(22-21-18)17-6-4-5-16(20)11-17/h3-11H,1,12H2,2H3
InChIKeyHBGMBYGLDAMFCE-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.71
Rot. Bonds5

About (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate

(4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27374095) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
PubChem CID27374095
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name(4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
SMILESC=Cc1ccc(COC(=O)c2nnn(-c3cccc(F)c3)c2C)cc1
InChIInChI=1S/C19H16FN3O2/c1-3-14-7-9-15(10-8-14)12-25-19(24)18-13(2)23(22-21-18)17-6-4-5-16(20)11-17/h3-11H,1,12H2,2H3
InChIKeyHBGMBYGLDAMFCE-UHFFFAOYSA-N
XLogP3.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate (CID 27374095) is (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate is C=Cc1ccc(COC(=O)c2nnn(-c3cccc(F)c3)c2C)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is HBGMBYGLDAMFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-3-14-7-9-15(10-8-14)12-25-19(24)18-13(2)23(22-21-18)17-6-4-5-16(20)11-17/h3-11H,1,12H2,2H3.
What are the key properties of (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate?
(4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 337.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27374095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).