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

C12H11F2N3O2 — CID 67468395

IUPACethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C12H11F2N3O2/c1-2-19-12(18)11-7-17(16-15-11)6-8-9(13)4-3-5-10(8)14/h3-5,7H,2,6H2,1H3
InChIKeyAKTZESRUXGGXDA-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.78
Rot. Bonds4

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

ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate (PubChem CID 67468395) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
PubChem CID67468395
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Nameethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C12H11F2N3O2/c1-2-19-12(18)11-7-17(16-15-11)6-8-9(13)4-3-5-10(8)14/h3-5,7H,2,6H2,1H3
InChIKeyAKTZESRUXGGXDA-UHFFFAOYSA-N
XLogP1.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-benzyl-4-(diethoxymethyl)-1H-1,2,3-triazole
CID 44454610
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
Cgp-47292
CID 10014469
1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 49814354
1-benzyl-1H-1,2,3-triazole-4-carbaldehyde
CID 14397842
ethyl 1-(2,3,4,5,6-pentamethylbenzyl)-1H-1,2,3-triazole-4-carboxylate
CID 849739
ethyl 1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 6619469
Tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]oxypiperidine-1-carboxylate
CID 155568284

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate (CID 67468395) is ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate?
The InChIKey is AKTZESRUXGGXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-2-19-12(18)11-7-17(16-15-11)6-8-9(13)4-3-5-10(8)14/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate?
ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate has a molecular weight of 267.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 67468395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).