4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide

C10H17F3N4O3S — CID 103213826

IUPAC4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide
SMILESCC(C)(C)n1c(CCOCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C10H17F3N4O3S/c1-9(2,3)17-7(4-5-20-6-10(11,12)13)15-16-8(17)21(14,18)19/h4-6H2,1-3H3,(H2,14,18,19)
InChIKeyRXFZMQKZNIOQMY-UHFFFAOYSA-N
MW330.33 g/mol
LogP0.80
Rot. Bonds5

About 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide

4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide (PubChem CID 103213826) has the molecular formula C10H17F3N4O3S and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide
PubChem CID103213826
Molecular FormulaC10H17F3N4O3S
Molecular Weight330.33 g/mol
Exact Mass330.10
IUPAC Name4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide
SMILESCC(C)(C)n1c(CCOCC(F)(F)F)nnc1S(N)(=O)=O
InChIInChI=1S/C10H17F3N4O3S/c1-9(2,3)17-7(4-5-20-6-10(11,12)13)15-16-8(17)21(14,18)19/h4-6H2,1-3H3,(H2,14,18,19)
InChIKeyRXFZMQKZNIOQMY-UHFFFAOYSA-N
XLogP0.80
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide (CID 103213826) is 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide is CC(C)(C)n1c(CCOCC(F)(F)F)nnc1S(N)(=O)=O.
What is the InChIKey of 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide?
The InChIKey is RXFZMQKZNIOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O3S/c1-9(2,3)17-7(4-5-20-6-10(11,12)13)15-16-8(17)21(14,18)19/h4-6H2,1-3H3,(H2,14,18,19).
What are the key properties of 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide?
4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide has a molecular weight of 330.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 103213826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).