3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide

C10H10ClFN4O3S — CID 104818529

IUPAC3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C10H10ClFN4O3S/c1-2-19-10-13-9(14-15-10)16-20(17,18)6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H2,13,14,15,16)
InChIKeyUKKNDYPIRZAGHQ-UHFFFAOYSA-N
MW320.73 g/mol
LogP1.80
Rot. Bonds5

About 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide

3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide (PubChem CID 104818529) has the molecular formula C10H10ClFN4O3S and a molecular weight of 320.73 g/mol. Its IUPAC name is 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide
PubChem CID104818529
Molecular FormulaC10H10ClFN4O3S
Molecular Weight320.73 g/mol
Exact Mass320.01
IUPAC Name3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C10H10ClFN4O3S/c1-2-19-10-13-9(14-15-10)16-20(17,18)6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H2,13,14,15,16)
InChIKeyUKKNDYPIRZAGHQ-UHFFFAOYSA-N
XLogP1.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide (CID 104818529) is 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide is CCOc1n[nH]c(NS(=O)(=O)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide?
The InChIKey is UKKNDYPIRZAGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4O3S/c1-2-19-10-13-9(14-15-10)16-20(17,18)6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H2,13,14,15,16).
What are the key properties of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide?
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide has a molecular weight of 320.73 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 104818529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).