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

C11H17N3O4S — CID 103113559

IUPACmethyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-3-4-9-10(11(15)18-2)12-13-14(9)8-5-6-19(16,17)7-8/h8H,3-7H2,1-2H3
InChIKeyNZLXFGFIUXIZBM-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.38
Rot. Bonds4

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

methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate (PubChem CID 103113559) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate
PubChem CID103113559
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Namemethyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate
SMILESCCCc1c(C(=O)OC)nnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-3-4-9-10(11(15)18-2)12-13-14(9)8-5-6-19(16,17)7-8/h8H,3-7H2,1-2H3
InChIKeyNZLXFGFIUXIZBM-UHFFFAOYSA-N
XLogP0.38
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(1,1-dioxothiolan-3-yl)-5-ethyltriazole-4-carboxylate
CID 103105768
methyl 5-(2-aminoethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 103118293
1-cyclopropyl-5-propyltriazole-4-carboxamide
CID 150566699
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)-5-propylpyrazole-4-carboxylic acid
CID 43094999
methyl 5-propyl-1-(2,2,5,5-tetramethyloxolan-3-yl)triazole-4-carboxylate
CID 103113447
methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646108
methyl 1-[(1-hydroxycyclohexyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113956
methyl 1-(2-methylpropyl)-5-propyltriazole-4-carboxylate
CID 103113719
2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine
CID 79406032
methyl 1-(3-hydroxy-3-methylbutyl)-5-propyltriazole-4-carboxylate
CID 103113594

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate?
The IUPAC name of methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate (CID 103113559) is methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate is CCCc1c(C(=O)OC)nnn1C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate?
The InChIKey is NZLXFGFIUXIZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-4-9-10(11(15)18-2)12-13-14(9)8-5-6-19(16,17)7-8/h8H,3-7H2,1-2H3.
What are the key properties of methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate?
methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 0.38, 4 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-propyltriazole-4-carboxylate is sourced from PubChem (CID 103113559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).