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

C6H10N4O2 — CID 51138333

IUPACmethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate
SMILESCOC(=O)CCc1nc(N)n[nH]1
InChIInChI=1S/C6H10N4O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H2,1H3,(H3,7,8,9,10)
InChIKeyJREHLHUSMGLOAS-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.51
Rot. Bonds3

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

methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 51138333) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate
PubChem CID51138333
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Namemethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate
SMILESCOC(=O)CCc1nc(N)n[nH]1
InChIInChI=1S/C6H10N4O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H2,1H3,(H3,7,8,9,10)
InChIKeyJREHLHUSMGLOAS-UHFFFAOYSA-N
XLogP-0.51
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate (CID 51138333) is methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate is COC(=O)CCc1nc(N)n[nH]1.
What is the InChIKey of methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is JREHLHUSMGLOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H2,1H3,(H3,7,8,9,10).
What are the key properties of methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate?
methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 170.17 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 51138333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).