methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate

C10H16N4O4S — CID 103118293

IUPACmethyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(C2CCS(=O)(=O)C2)c1CCN
InChIInChI=1S/C10H16N4O4S/c1-18-10(15)9-8(2-4-11)14(13-12-9)7-3-5-19(16,17)6-7/h7H,2-6,11H2,1H3
InChIKeyWORRBCXUANMFIJ-UHFFFAOYSA-N
MW288.33 g/mol
LogP-1.07
Rot. Bonds4

About methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate

methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate (PubChem CID 103118293) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
PubChem CID103118293
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Namemethyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(C2CCS(=O)(=O)C2)c1CCN
InChIInChI=1S/C10H16N4O4S/c1-18-10(15)9-8(2-4-11)14(13-12-9)7-3-5-19(16,17)6-7/h7H,2-6,11H2,1H3
InChIKeyWORRBCXUANMFIJ-UHFFFAOYSA-N
XLogP-1.07
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate
CID 103113559
methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate
CID 103105768
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
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103118704
methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646108
methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate
CID 103118053
5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
CID 103118782
1-cyclopropyl-5-propyltriazole-4-carboxamide
CID 150566699
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313
5-amino-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 83240990

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate (CID 103118293) is methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate is COC(=O)c1nnn(C2CCS(=O)(=O)C2)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
The InChIKey is WORRBCXUANMFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-18-10(15)9-8(2-4-11)14(13-12-9)7-3-5-19(16,17)6-7/h7H,2-6,11H2,1H3.
What are the key properties of methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate has a molecular weight of 288.33 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 103118293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).