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

C11H10FN3O2 — CID 78955711

IUPACmethyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN3O2/c1-17-11(16)10-13-7-15(14-10)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3
InChIKeyFAGUSCKKLPOGFE-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.25
Rot. Bonds3

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

methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 78955711) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID78955711
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN3O2/c1-17-11(16)10-13-7-15(14-10)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3
InChIKeyFAGUSCKKLPOGFE-UHFFFAOYSA-N
XLogP1.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 84584151
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
CID 130267404
methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 94810663
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
methyl 1-[[4-[methyl(pyridin-3-yl)carbamoyl]phenyl]methyl]-1,2,4-triazole-3-carboxylate
CID 59607075
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 103912299
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
CID 112549863
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 113234637
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate (CID 78955711) is methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2ccc(F)cc2)n1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is FAGUSCKKLPOGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-17-11(16)10-13-7-15(14-10)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 235.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78955711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).