methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate

C7H9N3O4 — CID 173438684

IUPACmethyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nncn1CC(O)C=O
InChIInChI=1S/C7H9N3O4/c1-14-7(13)6-9-8-4-10(6)2-5(12)3-11/h3-5,12H,2H2,1H3
InChIKeyDAIRQCWZIMQXHD-UHFFFAOYSA-N
MW199.17 g/mol
LogP-1.38
Rot. Bonds4

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

methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate (PubChem CID 173438684) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate
PubChem CID173438684
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Namemethyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nncn1CC(O)C=O
InChIInChI=1S/C7H9N3O4/c1-14-7(13)6-9-8-4-10(6)2-5(12)3-11/h3-5,12H,2H2,1H3
InChIKeyDAIRQCWZIMQXHD-UHFFFAOYSA-N
XLogP-1.38
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate (CID 173438684) is methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1nncn1CC(O)C=O.
What is the InChIKey of methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is DAIRQCWZIMQXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-14-7(13)6-9-8-4-10(6)2-5(12)3-11/h3-5,12H,2H2,1H3.
What are the key properties of methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate?
methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 199.17 g/mol, XLogP of -1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-3-oxopropyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 173438684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).