4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide

C7H11F3N4O2S — CID 83059989

IUPAC4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCc1ncn[nH]1
InChIInChI=1S/C7H11F3N4O2S/c8-7(9,10)2-1-3-17(15,16)13-4-6-11-5-12-14-6/h5,13H,1-4H2,(H,11,12,14)
InChIKeyLETXEFQUEOSZPX-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.57
Rot. Bonds6

About 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide

4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (PubChem CID 83059989) has the molecular formula C7H11F3N4O2S and a molecular weight of 272.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
PubChem CID83059989
Molecular FormulaC7H11F3N4O2S
Molecular Weight272.25 g/mol
Exact Mass272.06
IUPAC Name4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCc1ncn[nH]1
InChIInChI=1S/C7H11F3N4O2S/c8-7(9,10)2-1-3-17(15,16)13-4-6-11-5-12-14-6/h5,13H,1-4H2,(H,11,12,14)
InChIKeyLETXEFQUEOSZPX-UHFFFAOYSA-N
XLogP0.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.57
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-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (CID 83059989) is 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCc1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The InChIKey is LETXEFQUEOSZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4O2S/c8-7(9,10)2-1-3-17(15,16)13-4-6-11-5-12-14-6/h5,13H,1-4H2,(H,11,12,14).
What are the key properties of 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide has a molecular weight of 272.25 g/mol, XLogP of 0.57, 6 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-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 83059989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).