4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide

C9H15F3N4O2S — CID 83059414

IUPAC4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)CCCC(F)(F)F)n[nH]1
InChIInChI=1S/C9H15F3N4O2S/c1-7-13-8(15-14-7)6-16(2)19(17,18)5-3-4-9(10,11)12/h3-6H2,1-2H3,(H,13,14,15)
InChIKeyXXTXFHHLNDTAOE-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.22
Rot. Bonds6

About 4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide

4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide (PubChem CID 83059414) has the molecular formula C9H15F3N4O2S and a molecular weight of 300.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
PubChem CID83059414
Molecular FormulaC9H15F3N4O2S
Molecular Weight300.31 g/mol
Exact Mass300.09
IUPAC Name4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)CCCC(F)(F)F)n[nH]1
InChIInChI=1S/C9H15F3N4O2S/c1-7-13-8(15-14-7)6-16(2)19(17,18)5-3-4-9(10,11)12/h3-6H2,1-2H3,(H,13,14,15)
InChIKeyXXTXFHHLNDTAOE-UHFFFAOYSA-N
XLogP1.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.22
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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide (CID 83059414) is 4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide is Cc1nc(CN(C)S(=O)(=O)CCCC(F)(F)F)n[nH]1.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide?
The InChIKey is XXTXFHHLNDTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2S/c1-7-13-8(15-14-7)6-16(2)19(17,18)5-3-4-9(10,11)12/h3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide has a molecular weight of 300.31 g/mol, XLogP of 1.22, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 83059414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).