1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide

C4H5F3N4O3S — CID 83100950

IUPAC1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C4H5F3N4O3S/c1-14-3-8-2(9-10-3)11-15(12,13)4(5,6)7/h1H3,(H2,8,9,10,11)
InChIKeyLTRHYRYRYFBQQF-UHFFFAOYSA-N
MW246.17 g/mol
LogP0.07
Rot. Bonds3

About 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide

1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide (PubChem CID 83100950) has the molecular formula C4H5F3N4O3S and a molecular weight of 246.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide
PubChem CID83100950
Molecular FormulaC4H5F3N4O3S
Molecular Weight246.17 g/mol
Exact Mass246.00
IUPAC Name1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C4H5F3N4O3S/c1-14-3-8-2(9-10-3)11-15(12,13)4(5,6)7/h1H3,(H2,8,9,10,11)
InChIKeyLTRHYRYRYFBQQF-UHFFFAOYSA-N
XLogP0.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide (CID 83100950) is 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide is COc1n[nH]c(NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The InChIKey is LTRHYRYRYFBQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4O3S/c1-14-3-8-2(9-10-3)11-15(12,13)4(5,6)7/h1H3,(H2,8,9,10,11).
What are the key properties of 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide has a molecular weight of 246.17 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide is sourced from PubChem (CID 83100950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).