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

C8H13F3N4O2S — CID 83059570

IUPAC4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3N4O2S/c1-15(5-7-12-6-13-14-7)18(16,17)4-2-3-8(9,10)11/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyVYTSSVJYFSKGJC-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.91
Rot. Bonds6

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

4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (PubChem CID 83059570) has the molecular formula C8H13F3N4O2S and a molecular weight of 286.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
PubChem CID83059570
Molecular FormulaC8H13F3N4O2S
Molecular Weight286.28 g/mol
Exact Mass286.07
IUPAC Name4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3N4O2S/c1-15(5-7-12-6-13-14-7)18(16,17)4-2-3-8(9,10)11/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyVYTSSVJYFSKGJC-UHFFFAOYSA-N
XLogP0.91
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide (CID 83059570) is 4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
The InChIKey is VYTSSVJYFSKGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O2S/c1-15(5-7-12-6-13-14-7)18(16,17)4-2-3-8(9,10)11/h6H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide has a molecular weight of 286.28 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 83059570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).