ethyl 1-(thian-4-yl)triazole-4-carboxylate

C10H15N3O2S — CID 122241137

IUPACethyl 1-(thian-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCSCC2)nn1
InChIInChI=1S/C10H15N3O2S/c1-2-15-10(14)9-7-13(12-11-9)8-3-5-16-6-4-8/h7-8H,2-6H2,1H3
InChIKeyFLGHHJCGLYXAGA-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.52
Rot. Bonds3

About ethyl 1-(thian-4-yl)triazole-4-carboxylate

ethyl 1-(thian-4-yl)triazole-4-carboxylate (PubChem CID 122241137) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is ethyl 1-(thian-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(thian-4-yl)triazole-4-carboxylate
PubChem CID122241137
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Nameethyl 1-(thian-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2CCSCC2)nn1
InChIInChI=1S/C10H15N3O2S/c1-2-15-10(14)9-7-13(12-11-9)8-3-5-16-6-4-8/h7-8H,2-6H2,1H3
InChIKeyFLGHHJCGLYXAGA-UHFFFAOYSA-N
XLogP1.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(1-methylpiperidin-4-yl)triazole-4-carboxylate
CID 58493124
ethyl 1-[(4S)-1,2-oxazolidin-4-yl]triazole-4-carboxylate
CID 165444809
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
ethyl 1-[(3R,4S)-4-aminooxolan-3-yl]triazole-4-carboxylate
CID 178194330
ethyl 4-(1-cyclohexyltriazole-4-carbonyl)piperazine-1-carboxylate
CID 42342593
ethyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283121
(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate
CID 166239394
[1-(4-aminocyclohexyl)triazol-4-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70720670
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119672434
cyclohexylmethyl 1-(azetidin-3-yl)triazole-4-carboxylate
CID 79310176
ethyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]-cyclopropylamino]acetate
CID 79319742
ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride
CID 119746496

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(thian-4-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(thian-4-yl)triazole-4-carboxylate (CID 122241137) is ethyl 1-(thian-4-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(thian-4-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(thian-4-yl)triazole-4-carboxylate is CCOC(=O)c1cn(C2CCSCC2)nn1.
What is the InChIKey of ethyl 1-(thian-4-yl)triazole-4-carboxylate?
The InChIKey is FLGHHJCGLYXAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-2-15-10(14)9-7-13(12-11-9)8-3-5-16-6-4-8/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 1-(thian-4-yl)triazole-4-carboxylate?
ethyl 1-(thian-4-yl)triazole-4-carboxylate has a molecular weight of 241.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(thian-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 122241137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).