methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate

C11H9F2N3O2 — CID 22716778

IUPACmethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C11H9F2N3O2/c1-18-11(17)10-6-16(15-14-10)5-7-8(12)3-2-4-9(7)13/h2-4,6H,5H2,1H3
InChIKeyXVEURJOWGBWEPY-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.39
Rot. Bonds3

About methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate

methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate (PubChem CID 22716778) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
PubChem CID22716778
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Namemethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C11H9F2N3O2/c1-18-11(17)10-6-16(15-14-10)5-7-8(12)3-2-4-9(7)13/h2-4,6H,5H2,1H3
InChIKeyXVEURJOWGBWEPY-UHFFFAOYSA-N
XLogP1.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Rufinamide
CID 129228
ethyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 849722
methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 12651401
1-benzyl-1H-1,2,3-triazole-4-carboxylic acid
CID 16227790
ethyl 1-{[(4-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 3237719
ethyl 1-(3-methylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849725
1-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 43363487
Cgp-47292
CID 10014469
1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 22425357
1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 49814354
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 11622528
1-benzyl-1H-1,2,3-triazole-4-carbaldehyde
CID 14397842

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate (CID 22716778) is methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate is COC(=O)c1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate?
The InChIKey is XVEURJOWGBWEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c1-18-11(17)10-6-16(15-14-10)5-7-8(12)3-2-4-9(7)13/h2-4,6H,5H2,1H3.
What are the key properties of methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate?
methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate has a molecular weight of 253.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 22716778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).