methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate

C13H13FN4O3 — CID 25454946

IUPACmethyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C13H13FN4O3/c1-21-12(19)6-15-13(20)11-8-18(17-16-11)7-9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,15,20)
InChIKeyIJHIIFKMTNGUKV-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.37
Rot. Bonds5

About methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate

methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate (PubChem CID 25454946) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate
PubChem CID25454946
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Namemethyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C13H13FN4O3/c1-21-12(19)6-15-13(20)11-8-18(17-16-11)7-9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,15,20)
InChIKeyIJHIIFKMTNGUKV-UHFFFAOYSA-N
XLogP0.37
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate (CID 25454946) is methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cn(Cc2ccccc2F)nn1.
What is the InChIKey of methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate?
The InChIKey is IJHIIFKMTNGUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-21-12(19)6-15-13(20)11-8-18(17-16-11)7-9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,15,20).
What are the key properties of methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate?
methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate has a molecular weight of 292.27 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 25454946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).