methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate

C10H15N3O4S — CID 103105768

IUPACmethyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O4S/c1-3-8-9(10(14)17-2)11-12-13(8)7-4-5-18(15,16)6-7/h7H,3-6H2,1-2H3
InChIKeySHDRSLFORCXPGZ-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.01
Rot. Bonds3

About methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate

methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate (PubChem CID 103105768) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate
PubChem CID103105768
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Namemethyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O4S/c1-3-8-9(10(14)17-2)11-12-13(8)7-4-5-18(15,16)6-7/h7H,3-6H2,1-2H3
InChIKeySHDRSLFORCXPGZ-UHFFFAOYSA-N
XLogP-0.01
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate
CID 103113559
methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 103118293
methyl 1-cycloheptyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 102643181
methyl 1-cyclohexyl-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 102643110
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430847
methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
CID 103105848
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylate
CID 103105951
1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid
CID 117231837
methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646108
1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
CID 43094999

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate (CID 103105768) is methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate is CCc1c(C(=O)OC)nnn1C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate?
The InChIKey is SHDRSLFORCXPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-3-8-9(10(14)17-2)11-12-13(8)7-4-5-18(15,16)6-7/h7H,3-6H2,1-2H3.
What are the key properties of methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate?
methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate has a molecular weight of 273.31 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate is sourced from PubChem (CID 103105768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).