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

C8H13F3N4O2S — CID 103943299

IUPAC4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C8H13F3N4O2S/c1-6(7-12-5-13-14-7)15-18(16,17)4-2-3-8(9,10)11/h5-6,15H,2-4H2,1H3,(H,12,13,14)
InChIKeyNYCLXIKPOADJKU-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.13
Rot. Bonds6

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

4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide (PubChem CID 103943299) has the molecular formula C8H13F3N4O2S and a molecular weight of 286.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
PubChem CID103943299
Molecular FormulaC8H13F3N4O2S
Molecular Weight286.28 g/mol
Exact Mass286.07
IUPAC Name4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C8H13F3N4O2S/c1-6(7-12-5-13-14-7)15-18(16,17)4-2-3-8(9,10)11/h5-6,15H,2-4H2,1H3,(H,12,13,14)
InChIKeyNYCLXIKPOADJKU-UHFFFAOYSA-N
XLogP1.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 164639266
N-[(1S)-1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]ethanesulfonamide
CID 164639361
1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
CID 170770639
ethane;1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfanyl)propan-1-amine
CID 170770668
(1S)-1-(1H-1,2,4-triazol-5-yl)-3-(4,4,4-trifluorobutylsulfonimidoyl)propan-1-amine
CID 174246184
N-[(3S)-3-amino-3-(1H-1,2,4-triazol-5-yl)propylidene]-4,4,4-trifluorobutane-1-sulfonamide
CID 176903826
1,1-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60981989
1,1,1-trifluoro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 60982098
1,1,1-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64510939
1,1-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64519568
1,1,1-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64529871
1,1,1-trifluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
CID 64529907

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide (CID 103943299) is 4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide is CC(NS(=O)(=O)CCCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide?
The InChIKey is NYCLXIKPOADJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O2S/c1-6(7-12-5-13-14-7)15-18(16,17)4-2-3-8(9,10)11/h5-6,15H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide has a molecular weight of 286.28 g/mol, XLogP of 1.13, 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-[1-(1H-1,2,4-triazol-5-yl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 103943299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).