ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid

C20H16F2N6O4 — CID 175783464

IUPACethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)n1.O=C(O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN3O2.C9H6FN3O2/c1-2-17-11(16)10-7-13-15(14-10)9-5-3-8(12)4-6-9;10-6-1-3-7(4-2-6)13-11-5-8(12-13)9(14)15/h3-7H,2H2,1H3;1-5H,(H,14,15)
InChIKeyUEGGTPDSBRDURF-UHFFFAOYSA-N
MW442.38 g/mol
LogP2.69
Rot. Bonds5

About ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid

ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 175783464) has the molecular formula C20H16F2N6O4 and a molecular weight of 442.38 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID175783464
Molecular FormulaC20H16F2N6O4
Molecular Weight442.38 g/mol
Exact Mass442.12
IUPAC Nameethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)n1.O=C(O)c1cnn(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN3O2.C9H6FN3O2/c1-2-17-11(16)10-7-13-15(14-10)9-5-3-8(12)4-6-9;10-6-1-3-7(4-2-6)13-11-5-8(12-13)9(14)15/h3-7H,2H2,1H3;1-5H,(H,14,15)
InChIKeyUEGGTPDSBRDURF-UHFFFAOYSA-N
XLogP2.69
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-(4-methylphenyl)triazole-4-carboxylate
CID 23465197
ethyl 2-[4-(bromomethyl)phenyl]triazole-4-carboxylate
CID 23465186
2-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 78925514
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
(2S)-2-[[2-(4-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119361393
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
2-(4-fluorophenyl)-N-methylsulfonyltriazole-4-carboxamide
CID 146154734
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
methyl 2-[[2-(4-fluorophenyl)triazole-4-carbonyl]-methylamino]benzoate
CID 99695986
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 5-cyclopropyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 63234939
[2-(4-fluorophenyl)triazol-4-yl]-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid (CID 175783464) is ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid is CCOC(=O)c1cnn(-c2ccc(F)cc2)n1.O=C(O)c1cnn(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is UEGGTPDSBRDURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2.C9H6FN3O2/c1-2-17-11(16)10-7-13-15(14-10)9-5-3-8(12)4-6-9;10-6-1-3-7(4-2-6)13-11-5-8(12-13)9(14)15/h3-7H,2H2,1H3;1-5H,(H,14,15).
What are the key properties of ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid?
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 442.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 175783464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).