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

C5H8N4O3 — CID 154878849

IUPACmethyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1c(N)n[nH]c1=O
InChIInChI=1S/C5H8N4O3/c1-12-3(10)2-9-4(6)7-8-5(9)11/h2H2,1H3,(H2,6,7)(H,8,11)
InChIKeyKMYPGWRSWPGOIZ-UHFFFAOYSA-N
MW172.14 g/mol
LogP-1.67
Rot. Bonds2

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

methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate (PubChem CID 154878849) has the molecular formula C5H8N4O3 and a molecular weight of 172.14 g/mol. Its IUPAC name is methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate
PubChem CID154878849
Molecular FormulaC5H8N4O3
Molecular Weight172.14 g/mol
Exact Mass172.06
IUPAC Namemethyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate
SMILESCOC(=O)Cn1c(N)n[nH]c1=O
InChIInChI=1S/C5H8N4O3/c1-12-3(10)2-9-4(6)7-8-5(9)11/h2H2,1H3,(H2,6,7)(H,8,11)
InChIKeyKMYPGWRSWPGOIZ-UHFFFAOYSA-N
XLogP-1.67
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847383
Ethyl 2-(3-bromo-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetate
CID 156847407
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 156847414
2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847483
2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847503
methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 55267716
methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 129966409
Methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate
CID 130619281
ethyl 2-(3-amino-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
CID 165887935
2-(3-amino-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid
CID 165890624
tert-butyl 2-(3-amino-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
CID 165893198

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The IUPAC name of methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate (CID 154878849) is methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The canonical SMILES for methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate is COC(=O)Cn1c(N)n[nH]c1=O.
What is the InChIKey of methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The InChIKey is KMYPGWRSWPGOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O3/c1-12-3(10)2-9-4(6)7-8-5(9)11/h2H2,1H3,(H2,6,7)(H,8,11).
What are the key properties of methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate?
methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate has a molecular weight of 172.14 g/mol, XLogP of -1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-5-oxo-1H-1,2,4-triazol-4-yl)acetate is sourced from PubChem (CID 154878849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).