3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene

C13H13F3N4O6S — CID 87510196

IUPAC3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene
SMILESCCOc1nn(C(=O)N=S(=O)=O)c(=O)n1C.FC(F)(F)Oc1ccccc1
InChIInChI=1S/C7H5F3O.C6H8N4O5S/c8-7(9,10)11-6-4-2-1-3-5-6;1-3-15-5-7-10(6(12)9(5)2)4(11)8-16(13)14/h1-5H;3H2,1-2H3
InChIKeyDUPQAAALKLESDN-UHFFFAOYSA-N
MW410.33 g/mol
LogP1.60
Rot. Bonds3

About 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene

3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene (PubChem CID 87510196) has the molecular formula C13H13F3N4O6S and a molecular weight of 410.33 g/mol. Its IUPAC name is 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene.

Molecular Properties

Compound Name3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene
PubChem CID87510196
Molecular FormulaC13H13F3N4O6S
Molecular Weight410.33 g/mol
Exact Mass410.05
IUPAC Name3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene
SMILESCCOc1nn(C(=O)N=S(=O)=O)c(=O)n1C.FC(F)(F)Oc1ccccc1
InChIInChI=1S/C7H5F3O.C6H8N4O5S/c8-7(9,10)11-6-4-2-1-3-5-6;1-3-15-5-7-10(6(12)9(5)2)4(11)8-16(13)14/h1-5H;3H2,1-2H3
InChIKeyDUPQAAALKLESDN-UHFFFAOYSA-N
XLogP1.60
TPSA121.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene?
The IUPAC name of 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene (CID 87510196) is 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene.
What is the SMILES notation for 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene?
The canonical SMILES for 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene is CCOc1nn(C(=O)N=S(=O)=O)c(=O)n1C.FC(F)(F)Oc1ccccc1.
What is the InChIKey of 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene?
The InChIKey is DUPQAAALKLESDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O.C6H8N4O5S/c8-7(9,10)11-6-4-2-1-3-5-6;1-3-15-5-7-10(6(12)9(5)2)4(11)8-16(13)14/h1-5H;3H2,1-2H3.
What are the key properties of 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene?
3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene has a molecular weight of 410.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methyl-5-oxo-N-sulfonyl-1,2,4-triazole-1-carboxamide;trifluoromethoxybenzene is sourced from PubChem (CID 87510196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).