(2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate

C19H18FN3O2 — CID 27371843

IUPAC(2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCc1ccc(-n2nnc(C(=O)OCc3ccccc3F)c2C)cc1
InChIInChI=1S/C19H18FN3O2/c1-3-14-8-10-16(11-9-14)23-13(2)18(21-22-23)19(24)25-12-15-6-4-5-7-17(15)20/h4-11H,3,12H2,1-2H3
InChIKeyKLWMSOKKSOHGBX-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.63
Rot. Bonds5

About (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate

(2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27371843) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27371843
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name(2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCCc1ccc(-n2nnc(C(=O)OCc3ccccc3F)c2C)cc1
InChIInChI=1S/C19H18FN3O2/c1-3-14-8-10-16(11-9-14)23-13(2)18(21-22-23)19(24)25-12-15-6-4-5-7-17(15)20/h4-11H,3,12H2,1-2H3
InChIKeyKLWMSOKKSOHGBX-UHFFFAOYSA-N
XLogP3.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate (CID 27371843) is (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate is CCc1ccc(-n2nnc(C(=O)OCc3ccccc3F)c2C)cc1.
What is the InChIKey of (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is KLWMSOKKSOHGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-3-14-8-10-16(11-9-14)23-13(2)18(21-22-23)19(24)25-12-15-6-4-5-7-17(15)20/h4-11H,3,12H2,1-2H3.
What are the key properties of (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate?
(2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27371843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).