ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate

C12H14FN3O2 — CID 137483527

IUPACethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(F)cc2)NN1
InChIInChI=1S/C12H14FN3O2/c1-3-18-12(17)11-8(2)16(15-14-11)10-6-4-9(13)5-7-10/h4-7,14-15H,3H2,1-2H3
InChIKeyJONKZUWPOSZGNE-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.45
Rot. Bonds3

About ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate

ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate (PubChem CID 137483527) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate
PubChem CID137483527
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Nameethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(F)cc2)NN1
InChIInChI=1S/C12H14FN3O2/c1-3-18-12(17)11-8(2)16(15-14-11)10-6-4-9(13)5-7-10/h4-7,14-15H,3H2,1-2H3
InChIKeyJONKZUWPOSZGNE-UHFFFAOYSA-N
XLogP1.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate
CID 90957910
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
CID 102448685
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
CID 175783464
ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 71117794
ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
CID 134391073
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate (CID 137483527) is ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(F)cc2)NN1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate?
The InChIKey is JONKZUWPOSZGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-3-18-12(17)11-8(2)16(15-14-11)10-6-4-9(13)5-7-10/h4-7,14-15H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate?
ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate is sourced from PubChem (CID 137483527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).