methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate

C11H17N3O3S — CID 165486921

IUPACmethyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCOC2CCSCC2)nn1
InChIInChI=1S/C11H17N3O3S/c1-16-11(15)10-8-14(13-12-10)4-5-17-9-2-6-18-7-3-9/h8-9H,2-7H2,1H3
InChIKeyXNDFWKNZCKNPFQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.98
Rot. Bonds5

About methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate

methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate (PubChem CID 165486921) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate
PubChem CID165486921
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Namemethyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCOC2CCSCC2)nn1
InChIInChI=1S/C11H17N3O3S/c1-16-11(15)10-8-14(13-12-10)4-5-17-9-2-6-18-7-3-9/h8-9H,2-7H2,1H3
InChIKeyXNDFWKNZCKNPFQ-UHFFFAOYSA-N
XLogP0.98
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
1-(2-cyclohexyloxyethyl)triazole-4-carbohydrazide
CID 63588317
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
methyl 1-(piperidin-4-ylmethyl)triazole-4-carboxylate
CID 115034482
ethyl 1-(thian-4-yl)triazole-4-carboxylate
CID 122241137
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate
CID 146336563
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
methyl 1-[[(3R)-oxolan-3-yl]methyl]triazole-4-carboxylate
CID 129412512

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate (CID 165486921) is methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate is COC(=O)c1cn(CCOC2CCSCC2)nn1.
What is the InChIKey of methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate?
The InChIKey is XNDFWKNZCKNPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-16-11(15)10-8-14(13-12-10)4-5-17-9-2-6-18-7-3-9/h8-9H,2-7H2,1H3.
What are the key properties of methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate?
methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(thian-4-yloxy)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 165486921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).