methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate

C5H6ClN3O3 — CID 55267716

IUPACmethyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1c(Cl)n[nH]c1=O
InChIInChI=1S/C5H6ClN3O3/c1-12-3(10)2-9-4(6)7-8-5(9)11/h2H2,1H3,(H,8,11)
InChIKeyFMDHTGPFRICCIC-UHFFFAOYSA-N
MW191.57 g/mol
LogP-0.60
Rot. Bonds2

About methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate

methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate (PubChem CID 55267716) has the molecular formula C5H6ClN3O3 and a molecular weight of 191.57 g/mol. Its IUPAC name is methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate
PubChem CID55267716
Molecular FormulaC5H6ClN3O3
Molecular Weight191.57 g/mol
Exact Mass191.01
IUPAC Namemethyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1c(Cl)n[nH]c1=O
InChIInChI=1S/C5H6ClN3O3/c1-12-3(10)2-9-4(6)7-8-5(9)11/h2H2,1H3,(H,8,11)
InChIKeyFMDHTGPFRICCIC-UHFFFAOYSA-N
XLogP-0.60
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.57
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The IUPAC name of methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate (CID 55267716) is methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The canonical SMILES for methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate is COC(=O)Cn1c(Cl)n[nH]c1=O.
What is the InChIKey of methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The InChIKey is FMDHTGPFRICCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O3/c1-12-3(10)2-9-4(6)7-8-5(9)11/h2H2,1H3,(H,8,11).
What are the key properties of methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate has a molecular weight of 191.57 g/mol, XLogP of -0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate is sourced from PubChem (CID 55267716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).