ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate

C7H11N3O5S — CID 139211404

IUPACethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCOS(=O)O)nn1
InChIInChI=1S/C7H11N3O5S/c1-2-14-7(11)6-5-10(9-8-6)3-4-15-16(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyLBWBTDKUFZDQBG-UHFFFAOYSA-N
MW249.25 g/mol
LogP-0.39
Rot. Bonds6

About ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate

ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate (PubChem CID 139211404) has the molecular formula C7H11N3O5S and a molecular weight of 249.25 g/mol. Its IUPAC name is ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
PubChem CID139211404
Molecular FormulaC7H11N3O5S
Molecular Weight249.25 g/mol
Exact Mass249.04
IUPAC Nameethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCOS(=O)O)nn1
InChIInChI=1S/C7H11N3O5S/c1-2-14-7(11)6-5-10(9-8-6)3-4-15-16(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyLBWBTDKUFZDQBG-UHFFFAOYSA-N
XLogP-0.39
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-(4-bromo-3-fluorobutyl)triazole-4-carboxylate
CID 118622495
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
3,3-dimethylbutyl 1-(2-aminoethyl)triazole-4-carboxylate
CID 66226673
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517
ethyl 1-[1-(2-methoxyethyl)pyrazol-4-yl]imidazole-4-carboxylate
CID 114203701
(4-iodophenyl)methyl 1-propyltriazole-4-carboxylate
CID 167918078
ethyl 1-(4-cyano-2-methylidenebutyl)triazole-4-carboxylate
CID 170031093
ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate
CID 157062799

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate (CID 139211404) is ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate is CCOC(=O)c1cn(CCOS(=O)O)nn1.
What is the InChIKey of ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate?
The InChIKey is LBWBTDKUFZDQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O5S/c1-2-14-7(11)6-5-10(9-8-6)3-4-15-16(12)13/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate?
ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate has a molecular weight of 249.25 g/mol, XLogP of -0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate is sourced from PubChem (CID 139211404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).