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

C8H13F3N4O3S — CID 103213819

IUPAC4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
SMILESCC(C)n1c(COCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C8H13F3N4O3S/c1-5(2)15-6(3-18-4-8(9,10)11)13-14-7(15)19(12,16)17/h5H,3-4H2,1-2H3,(H2,12,16,17)
InChIKeyKSYLLSNVTFELJF-UHFFFAOYSA-N
MW302.28 g/mol
LogP0.59
Rot. Bonds5

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

4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide (PubChem CID 103213819) has the molecular formula C8H13F3N4O3S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
PubChem CID103213819
Molecular FormulaC8H13F3N4O3S
Molecular Weight302.28 g/mol
Exact Mass302.07
IUPAC Name4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide
SMILESCC(C)n1c(COCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C8H13F3N4O3S/c1-5(2)15-6(3-18-4-8(9,10)11)13-14-7(15)19(12,16)17/h5H,3-4H2,1-2H3,(H2,12,16,17)
InChIKeyKSYLLSNVTFELJF-UHFFFAOYSA-N
XLogP0.59
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide (CID 103213819) is 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide is CC(C)n1c(COCC(F)(F)F)nnc1S(N)(=O)=O.
What is the InChIKey of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is KSYLLSNVTFELJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O3S/c1-5(2)15-6(3-18-4-8(9,10)11)13-14-7(15)19(12,16)17/h5H,3-4H2,1-2H3,(H2,12,16,17).
What are the key properties of 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide?
4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 302.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 103213819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).