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

C8H16N4O2S — CID 47387359

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(C)c1nncn1C
InChIInChI=1S/C8H16N4O2S/c1-4-5-15(13,14)11-7(2)8-10-9-6-12(8)3/h6-7,11H,4-5H2,1-3H3
InChIKeyMFLIYIVTCLAWCI-UHFFFAOYSA-N
MW232.31 g/mol
LogP0.21
Rot. Bonds5

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

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide (PubChem CID 47387359) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
PubChem CID47387359
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(C)c1nncn1C
InChIInChI=1S/C8H16N4O2S/c1-4-5-15(13,14)11-7(2)8-10-9-6-12(8)3/h6-7,11H,4-5H2,1-3H3
InChIKeyMFLIYIVTCLAWCI-UHFFFAOYSA-N
XLogP0.21
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide (CID 47387359) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NC(C)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
The InChIKey is MFLIYIVTCLAWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-4-5-15(13,14)11-7(2)8-10-9-6-12(8)3/h6-7,11H,4-5H2,1-3H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide has a molecular weight of 232.31 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 47387359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).