methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate

C13H19N3O4S — CID 82568116

IUPACmethyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
SMILESCOC(=O)C1CCCc2nc(CC3CCS(=O)(=O)C3)nn21
InChIInChI=1S/C13H19N3O4S/c1-20-13(17)10-3-2-4-12-14-11(15-16(10)12)7-9-5-6-21(18,19)8-9/h9-10H,2-8H2,1H3
InChIKeyVDCCXVMOJXZIIY-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.31
Rot. Bonds3

About methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate

methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate (PubChem CID 82568116) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
PubChem CID82568116
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
SMILESCOC(=O)C1CCCc2nc(CC3CCS(=O)(=O)C3)nn21
InChIInChI=1S/C13H19N3O4S/c1-20-13(17)10-3-2-4-12-14-11(15-16(10)12)7-9-5-6-21(18,19)8-9/h9-10H,2-8H2,1H3
InChIKeyVDCCXVMOJXZIIY-UHFFFAOYSA-N
XLogP0.31
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
The IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate (CID 82568116) is methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate is COC(=O)C1CCCc2nc(CC3CCS(=O)(=O)C3)nn21.
What is the InChIKey of methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
The InChIKey is VDCCXVMOJXZIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-20-13(17)10-3-2-4-12-14-11(15-16(10)12)7-9-5-6-21(18,19)8-9/h9-10H,2-8H2,1H3.
What are the key properties of methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate?
methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate is sourced from PubChem (CID 82568116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).