3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide

C8H15ClN4O2S — CID 60959666

IUPAC3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCl)c1nncn1C
InChIInChI=1S/C8H15ClN4O2S/c1-7(8-11-10-6-13(8)2)12-16(14,15)5-3-4-9/h6-7,12H,3-5H2,1-2H3
InChIKeyYAPRKZXPUPHFJJ-UHFFFAOYSA-N
MW266.75 g/mol
LogP0.42
Rot. Bonds6

About 3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide

3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide (PubChem CID 60959666) has the molecular formula C8H15ClN4O2S and a molecular weight of 266.75 g/mol. Its IUPAC name is 3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
PubChem CID60959666
Molecular FormulaC8H15ClN4O2S
Molecular Weight266.75 g/mol
Exact Mass266.06
IUPAC Name3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
SMILESCC(NS(=O)(=O)CCCCl)c1nncn1C
InChIInChI=1S/C8H15ClN4O2S/c1-7(8-11-10-6-13(8)2)12-16(14,15)5-3-4-9/h6-7,12H,3-5H2,1-2H3
InChIKeyYAPRKZXPUPHFJJ-UHFFFAOYSA-N
XLogP0.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 50.42
H-Bond Donors ≤ 51
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-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide (CID 60959666) is 3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide is CC(NS(=O)(=O)CCCCl)c1nncn1C.
What is the InChIKey of 3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
The InChIKey is YAPRKZXPUPHFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN4O2S/c1-7(8-11-10-6-13(8)2)12-16(14,15)5-3-4-9/h6-7,12H,3-5H2,1-2H3.
What are the key properties of 3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide has a molecular weight of 266.75 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 60959666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).