methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate

C6H9N3O3 — CID 78955701

IUPACmethyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCO)n1
InChIInChI=1S/C6H9N3O3/c1-12-6(11)5-7-4-9(8-5)2-3-10/h4,10H,2-3H2,1H3
InChIKeyLPXVRHURTKHCFA-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.94
Rot. Bonds3

About methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate

methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 78955701) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate
PubChem CID78955701
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Namemethyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CCO)n1
InChIInChI=1S/C6H9N3O3/c1-12-6(11)5-7-4-9(8-5)2-3-10/h4,10H,2-3H2,1H3
InChIKeyLPXVRHURTKHCFA-UHFFFAOYSA-N
XLogP-0.94
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 ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate (CID 78955701) is methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CCO)n1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is LPXVRHURTKHCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-12-6(11)5-7-4-9(8-5)2-3-10/h4,10H,2-3H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 171.16 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78955701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).