ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate

C11H17N3O4S — CID 113422475

IUPACethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCS2(=O)=O)n(C)n1
InChIInChI=1S/C11H17N3O4S/c1-3-18-11(15)9-12-10(14(2)13-9)8-6-4-5-7-19(8,16)17/h8H,3-7H2,1-2H3
InChIKeyPKMWOAPXOGSKAX-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.63
Rot. Bonds3

About ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 113422475) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID113422475
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Nameethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCS2(=O)=O)n(C)n1
InChIInChI=1S/C11H17N3O4S/c1-3-18-11(15)9-12-10(14(2)13-9)8-6-4-5-7-19(8,16)17/h8H,3-7H2,1-2H3
InChIKeyPKMWOAPXOGSKAX-UHFFFAOYSA-N
XLogP0.63
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 113422475) is ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C2CCCCS2(=O)=O)n(C)n1.
What is the InChIKey of ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is PKMWOAPXOGSKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-18-11(15)9-12-10(14(2)13-9)8-6-4-5-7-19(8,16)17/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1-dioxothian-2-yl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 113422475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).