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

C5H8N4O2 — CID 593575

IUPACmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C5H8N4O2/c1-11-4(10)2-9-3-7-5(6)8-9/h3H,2H2,1H3,(H2,6,8)
InChIKeyPVZAEPWNPMKAPJ-UHFFFAOYSA-N
MW156.15 g/mol
LogP-0.97
Rot. Bonds2

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

methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 593575) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID593575
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Namemethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C5H8N4O2/c1-11-4(10)2-9-3-7-5(6)8-9/h3H,2H2,1H3,(H2,6,8)
InChIKeyPVZAEPWNPMKAPJ-UHFFFAOYSA-N
XLogP-0.97
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 593575) is methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is COC(=O)Cn1cnc(N)n1.
What is the InChIKey of methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is PVZAEPWNPMKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-11-4(10)2-9-3-7-5(6)8-9/h3H,2H2,1H3,(H2,6,8).
What are the key properties of methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 156.15 g/mol, XLogP of -0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 593575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).