3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide

C7H11ClN4O2S — CID 114389018

IUPAC3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1nccnn1
InChIInChI=1S/C7H11ClN4O2S/c1-6(4-8)5-15(13,14)12-7-9-2-3-10-11-7/h2-3,6H,4-5H2,1H3,(H,9,11,12)
InChIKeyJURQQMURXPVPCF-UHFFFAOYSA-N
MW250.71 g/mol
LogP0.49
Rot. Bonds5

About 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide

3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide (PubChem CID 114389018) has the molecular formula C7H11ClN4O2S and a molecular weight of 250.71 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide
PubChem CID114389018
Molecular FormulaC7H11ClN4O2S
Molecular Weight250.71 g/mol
Exact Mass250.03
IUPAC Name3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1nccnn1
InChIInChI=1S/C7H11ClN4O2S/c1-6(4-8)5-15(13,14)12-7-9-2-3-10-11-7/h2-3,6H,4-5H2,1H3,(H,9,11,12)
InChIKeyJURQQMURXPVPCF-UHFFFAOYSA-N
XLogP0.49
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(1,2,4-triazin-3-yl)ethanesulfonamide
CID 107652546
3-chloro-N-(1H-imidazol-2-yl)-2-methylpropane-1-sulfonamide
CID 79586328
3-chloro-2-methyl-N-[4-(1,3-thiazol-2-yl)phenyl]propane-1-sulfonamide
CID 79585858
1-cyano-N-(1,2,4-triazin-3-yl)ethanesulfonamide
CID 114387990
2-(1,2,4-triazin-3-ylsulfamoyl)propanoic acid
CID 114387079
3-chloro-2-methyl-N-(2-methylpyrazol-3-yl)propane-1-sulfonamide
CID 79585965
3-chloro-N-(4-chlorophenyl)-2-methylpropane-1-sulfonamide
CID 79585905
3-chloro-2-methyl-N-(thiatriazol-5-yl)propane-1-sulfonamide
CID 114913712
3-chloro-N-(4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585459
3-chloro-2-methyl-N-(1-pyridin-2-ylethyl)propane-1-sulfonamide
CID 79580360
3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide
CID 79557380
1-[2-(aminomethyl)phenyl]-N-(1,2,4-triazin-3-yl)methanesulfonamide
CID 114387248

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide (CID 114389018) is 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1nccnn1.
What is the InChIKey of 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide?
The InChIKey is JURQQMURXPVPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O2S/c1-6(4-8)5-15(13,14)12-7-9-2-3-10-11-7/h2-3,6H,4-5H2,1H3,(H,9,11,12).
What are the key properties of 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide has a molecular weight of 250.71 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(1,2,4-triazin-3-yl)propane-1-sulfonamide is sourced from PubChem (CID 114389018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).