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

C8H15ClN4O3S — CID 107858868

IUPAC3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)CC(C)CCl)n1
InChIInChI=1S/C8H15ClN4O3S/c1-3-16-8-10-7(11-12-8)13-17(14,15)5-6(2)4-9/h6H,3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyBQFYYAUYVVGRNF-UHFFFAOYSA-N
MW282.75 g/mol
LogP0.82
Rot. Bonds7

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

3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide (PubChem CID 107858868) has the molecular formula C8H15ClN4O3S and a molecular weight of 282.75 g/mol. Its IUPAC name is 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide
PubChem CID107858868
Molecular FormulaC8H15ClN4O3S
Molecular Weight282.75 g/mol
Exact Mass282.06
IUPAC Name3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)CC(C)CCl)n1
InChIInChI=1S/C8H15ClN4O3S/c1-3-16-8-10-7(11-12-8)13-17(14,15)5-6(2)4-9/h6H,3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyBQFYYAUYVVGRNF-UHFFFAOYSA-N
XLogP0.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide (CID 107858868) is 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide is CCOc1n[nH]c(NS(=O)(=O)CC(C)CCl)n1.
What is the InChIKey of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide?
The InChIKey is BQFYYAUYVVGRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN4O3S/c1-3-16-8-10-7(11-12-8)13-17(14,15)5-6(2)4-9/h6H,3-5H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide?
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylpropane-1-sulfonamide has a molecular weight of 282.75 g/mol, XLogP of 0.82, 7 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)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 107858868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).