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

C6H9F3N4O2S — CID 83058380

IUPAC4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ncn[nH]1
InChIInChI=1S/C6H9F3N4O2S/c7-6(8,9)2-1-3-16(14,15)13-5-10-4-11-12-5/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyVWTCEYRRAWOISN-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.89
Rot. Bonds5

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

4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide (PubChem CID 83058380) has the molecular formula C6H9F3N4O2S and a molecular weight of 258.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide
PubChem CID83058380
Molecular FormulaC6H9F3N4O2S
Molecular Weight258.22 g/mol
Exact Mass258.04
IUPAC Name4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ncn[nH]1
InChIInChI=1S/C6H9F3N4O2S/c7-6(8,9)2-1-3-16(14,15)13-5-10-4-11-12-5/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyVWTCEYRRAWOISN-UHFFFAOYSA-N
XLogP0.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.89
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-yl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide (CID 83058380) is 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)Nc1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide?
The InChIKey is VWTCEYRRAWOISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O2S/c7-6(8,9)2-1-3-16(14,15)13-5-10-4-11-12-5/h4H,1-3H2,(H2,10,11,12,13).
What are the key properties of 4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(1H-1,2,4-triazol-5-yl)butane-1-sulfonamide has a molecular weight of 258.22 g/mol, XLogP of 0.89, 5 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-yl)butane-1-sulfonamide is sourced from PubChem (CID 83058380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).