ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

C13H11FN4O2 — CID 130299275

IUPACethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C13H11FN4O2/c1-2-20-13(19)12-16-11(17-18-12)6-8-3-9(7-15)5-10(14)4-8/h3-5H,2,6H2,1H3,(H,16,17,18)
InChIKeyDQNTZUXLCJKZDB-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.58
Rot. Bonds4

About ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (PubChem CID 130299275) has the molecular formula C13H11FN4O2 and a molecular weight of 274.26 g/mol. Its IUPAC name is ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
PubChem CID130299275
Molecular FormulaC13H11FN4O2
Molecular Weight274.26 g/mol
Exact Mass274.09
IUPAC Nameethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Cc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C13H11FN4O2/c1-2-20-13(19)12-16-11(17-18-12)6-8-3-9(7-15)5-10(14)4-8/h3-5H,2,6H2,1H3,(H,16,17,18)
InChIKeyDQNTZUXLCJKZDB-UHFFFAOYSA-N
XLogP1.58
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 59531741
sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 155294546
5-benzyl-1H-1,2,4-triazole-3-carboxylic acid
CID 90345164
ethyl 5-[(1S)-1-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
CID 129562213
Ethyl 3-(4-fluorobenzyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381683
1H-1,2,4-Triazole-5-carboxylic acid, 3-(2-fluorophenyl)-, ethyl ester
CID 63381773
Ethyl 3-(2-fluorobenzyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381778
1H-1,2,4-Triazole-5-carboxylic acid, 3-(4-fluorophenyl)-, ethyl ester
CID 63381779
Ethyl 5-(3-fluorobenzyl)-1H-1,2,4-triazole-3-carboxylate
CID 63381821
ethyl 5-[(2,3-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80126969
ethyl 5-[(2,6-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80385230
ethyl 5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 80385234

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate (CID 130299275) is ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(Cc2cc(F)cc(C#N)c2)n1.
What is the InChIKey of ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is DQNTZUXLCJKZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2/c1-2-20-13(19)12-16-11(17-18-12)6-8-3-9(7-15)5-10(14)4-8/h3-5H,2,6H2,1H3,(H,16,17,18).
What are the key properties of ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 274.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-cyano-5-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 130299275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).