N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide

C8H13F3N4O3S — CID 104818593

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)CCCC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O3S/c1-2-18-7-12-6(13-14-7)15-19(16,17)5-3-4-8(9,10)11/h2-5H2,1H3,(H2,12,13,14,15)
InChIKeyNMBXYDIPJDDTAZ-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.29
Rot. Bonds7

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 104818593) has the molecular formula C8H13F3N4O3S and a molecular weight of 302.28 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID104818593
Molecular FormulaC8H13F3N4O3S
Molecular Weight302.28 g/mol
Exact Mass302.07
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)CCCC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O3S/c1-2-18-7-12-6(13-14-7)15-19(16,17)5-3-4-8(9,10)11/h2-5H2,1H3,(H2,12,13,14,15)
InChIKeyNMBXYDIPJDDTAZ-UHFFFAOYSA-N
XLogP1.29
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide (CID 104818593) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide is CCOc1n[nH]c(NS(=O)(=O)CCCC(F)(F)F)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is NMBXYDIPJDDTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O3S/c1-2-18-7-12-6(13-14-7)15-19(16,17)5-3-4-8(9,10)11/h2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 302.28 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 104818593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).