ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate

C15H18FN3O2 — CID 83232820

IUPACethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCc1ccc(F)cc1C
InChIInChI=1S/C15H18FN3O2/c1-4-21-15(20)14-18-17-11(3)19(14)8-7-12-5-6-13(16)9-10(12)2/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBUXSIXYDOASHSL-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 83232820) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID83232820
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nameethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1CCc1ccc(F)cc1C
InChIInChI=1S/C15H18FN3O2/c1-4-21-15(20)14-18-17-11(3)19(14)8-7-12-5-6-13(16)9-10(12)2/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBUXSIXYDOASHSL-UHFFFAOYSA-N
XLogP2.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231960
ethyl 5-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole-3-carboxylate
CID 83232476
ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 106900020
ethyl 6-fluoro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 118674805
ethyl 5-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63358168
ethyl 6-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357942
ethyl 5-methyl-4-(4-propan-2-yloxybutyl)-1,2,4-triazole-3-carboxylate
CID 106007875
ethyl 5-fluoro-1-propylbenzimidazole-2-carboxylate
CID 55189985
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231515

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate (CID 83232820) is ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1CCc1ccc(F)cc1C.
What is the InChIKey of ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is BUXSIXYDOASHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-4-21-15(20)14-18-17-11(3)19(14)8-7-12-5-6-13(16)9-10(12)2/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluoro-2-methylphenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83232820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).