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

C13H14FN3O2 — CID 54128220

IUPACethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(Cc2ccccc2F)n1C
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)12-16-15-11(17(12)2)8-9-6-4-5-7-10(9)14/h4-7H,3,8H2,1-2H3
InChIKeyNSMAADMYTOZZJO-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.72
Rot. Bonds4

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

ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 54128220) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate
PubChem CID54128220
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Nameethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(Cc2ccccc2F)n1C
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)12-16-15-11(17(12)2)8-9-6-4-5-7-10(9)14/h4-7H,3,8H2,1-2H3
InChIKeyNSMAADMYTOZZJO-UHFFFAOYSA-N
XLogP1.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 115395953
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CID 115396967
CID 74242344
CID 74242344
CID 19904233
CID 19904233
CID 19904234
CID 19904234
CID 19904235
CID 19904235
CID 21973551
CID 21973551
CID 53903984
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CID 54338272
CID 54338272

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate (CID 54128220) is ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(Cc2ccccc2F)n1C.
What is the InChIKey of ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is NSMAADMYTOZZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-19-13(18)12-16-15-11(17(12)2)8-9-6-4-5-7-10(9)14/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-fluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 54128220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).