4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide

C8H13F3N4O2S — CID 83059850

IUPAC4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCc1ncn[nH]1
InChIInChI=1S/C8H13F3N4O2S/c9-8(10,11)3-1-5-18(16,17)14-4-2-7-12-6-13-15-7/h6,14H,1-5H2,(H,12,13,15)
InChIKeyVETIFIFWSSOENU-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.61
Rot. Bonds7

About 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide

4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide (PubChem CID 83059850) has the molecular formula C8H13F3N4O2S and a molecular weight of 286.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
PubChem CID83059850
Molecular FormulaC8H13F3N4O2S
Molecular Weight286.28 g/mol
Exact Mass286.07
IUPAC Name4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCc1ncn[nH]1
InChIInChI=1S/C8H13F3N4O2S/c9-8(10,11)3-1-5-18(16,17)14-4-2-7-12-6-13-15-7/h6,14H,1-5H2,(H,12,13,15)
InChIKeyVETIFIFWSSOENU-UHFFFAOYSA-N
XLogP0.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide (CID 83059850) is 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCc1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide?
The InChIKey is VETIFIFWSSOENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O2S/c9-8(10,11)3-1-5-18(16,17)14-4-2-7-12-6-13-15-7/h6,14H,1-5H2,(H,12,13,15).
What are the key properties of 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide has a molecular weight of 286.28 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 83059850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).