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

C13H12ClFN4O3 — CID 25370941

IUPACmethyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C13H12ClFN4O3/c1-22-12(20)5-16-13(21)11-7-19(18-17-11)6-8-2-3-9(15)4-10(8)14/h2-4,7H,5-6H2,1H3,(H,16,21)
InChIKeyDPMRQQTYLWOMPB-UHFFFAOYSA-N
MW326.72 g/mol
LogP1.02
Rot. Bonds5

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

methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate (PubChem CID 25370941) has the molecular formula C13H12ClFN4O3 and a molecular weight of 326.72 g/mol. Its IUPAC name is methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate
PubChem CID25370941
Molecular FormulaC13H12ClFN4O3
Molecular Weight326.72 g/mol
Exact Mass326.06
IUPAC Namemethyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C13H12ClFN4O3/c1-22-12(20)5-16-13(21)11-7-19(18-17-11)6-8-2-3-9(15)4-10(8)14/h2-4,7H,5-6H2,1H3,(H,16,21)
InChIKeyDPMRQQTYLWOMPB-UHFFFAOYSA-N
XLogP1.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 51.02
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-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate (CID 25370941) is methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cn(Cc2ccc(F)cc2Cl)nn1.
What is the InChIKey of methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate?
The InChIKey is DPMRQQTYLWOMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O3/c1-22-12(20)5-16-13(21)11-7-19(18-17-11)6-8-2-3-9(15)4-10(8)14/h2-4,7H,5-6H2,1H3,(H,16,21).
What are the key properties of methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate?
methyl 2-[[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate has a molecular weight of 326.72 g/mol, XLogP of 1.02, 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-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 25370941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).