4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide

C9H15F3N4O3S — CID 103213844

IUPAC4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
SMILESCC(C)Cn1c(COCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C9H15F3N4O3S/c1-6(2)3-16-7(4-19-5-9(10,11)12)14-15-8(16)20(13,17)18/h6H,3-5H2,1-2H3,(H2,13,17,18)
InChIKeyHFWZFLQSNUNTAE-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.66
Rot. Bonds6

About 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide

4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide (PubChem CID 103213844) has the molecular formula C9H15F3N4O3S and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
PubChem CID103213844
Molecular FormulaC9H15F3N4O3S
Molecular Weight316.31 g/mol
Exact Mass316.08
IUPAC Name4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
SMILESCC(C)Cn1c(COCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C9H15F3N4O3S/c1-6(2)3-16-7(4-19-5-9(10,11)12)14-15-8(16)20(13,17)18/h6H,3-5H2,1-2H3,(H2,13,17,18)
InChIKeyHFWZFLQSNUNTAE-UHFFFAOYSA-N
XLogP0.66
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxyethyl)-5-methyl-4H-1,2,4-triazole-3-sulfonamide
CID 104020492
4-(2-Methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213786
5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213787
4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213788
4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213790
4-Cyclopropyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213793
4-Tert-butyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213797
4-Ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213801
5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole-3-sulfonyl chloride
CID 103213802
4-Propyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213804
4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonyl chloride
CID 103213805
4-Methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 103213807

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide (CID 103213844) is 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide is CC(C)Cn1c(COCC(F)(F)F)nnc1S(N)(=O)=O.
What is the InChIKey of 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is HFWZFLQSNUNTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O3S/c1-6(2)3-16-7(4-19-5-9(10,11)12)14-15-8(16)20(13,17)18/h6H,3-5H2,1-2H3,(H2,13,17,18).
What are the key properties of 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 316.31 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 103213844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).