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

C12H14FN3O2 — CID 134391073

IUPACethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1N=C(C)N(c2ccc(F)cc2)N1
InChIInChI=1S/C12H14FN3O2/c1-3-18-12(17)11-14-8(2)16(15-11)10-6-4-9(13)5-7-10/h4-7,11,15H,3H2,1-2H3
InChIKeyIZGZVTFATLIMMS-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.46
Rot. Bonds3

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

ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate (PubChem CID 134391073) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
PubChem CID134391073
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Nameethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1N=C(C)N(c2ccc(F)cc2)N1
InChIInChI=1S/C12H14FN3O2/c1-3-18-12(17)11-14-8(2)16(15-11)10-6-4-9(13)5-7-10/h4-7,11,15H,3H2,1-2H3
InChIKeyIZGZVTFATLIMMS-UHFFFAOYSA-N
XLogP1.46
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-4,5-dihydroimidazole-4-carboxylate
CID 143106635
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 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate
CID 137483527
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
(4R,5S)-4-ethoxycarbonyl-3-(4-fluorophenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid
CID 70823842
(4S,5R)-4-ethoxycarbonyl-3-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylic acid
CID 101253372
diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 2059915
ethyl 5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 78347204
ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate
CID 86584642
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate (CID 134391073) is ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate is CCOC(=O)C1N=C(C)N(c2ccc(F)cc2)N1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate?
The InChIKey is IZGZVTFATLIMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-3-18-12(17)11-14-8(2)16(15-11)10-6-4-9(13)5-7-10/h4-7,11,15H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate?
ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-3-methyl-1,5-dihydro-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 134391073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).