methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate

C6H9N3O3 — CID 175377324

IUPACmethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(O)Cn1cncn1
InChIInChI=1S/C6H9N3O3/c1-12-6(11)5(10)2-9-4-7-3-8-9/h3-5,10H,2H2,1H3
InChIKeyQCTPOILRNVXTKJ-UHFFFAOYSA-N
MW171.16 g/mol
LogP-1.19
Rot. Bonds3

About methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate

methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 175377324) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
PubChem CID175377324
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Namemethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)C(O)Cn1cncn1
InChIInChI=1S/C6H9N3O3/c1-12-6(11)5(10)2-9-4-7-3-8-9/h3-5,10H,2H2,1H3
InChIKeyQCTPOILRNVXTKJ-UHFFFAOYSA-N
XLogP-1.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate (CID 175377324) is methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate is COC(=O)C(O)Cn1cncn1.
What is the InChIKey of methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is QCTPOILRNVXTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-12-6(11)5(10)2-9-4-7-3-8-9/h3-5,10H,2H2,1H3.
What are the key properties of methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate?
methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 171.16 g/mol, XLogP of -1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 175377324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).