4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide

C16H24N4O2S — CID 127266249

IUPAC4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
SMILESCn1cnnc1CCCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24N4O2S/c1-16(2,3)13-7-9-14(10-8-13)23(21,22)18-11-5-6-15-19-17-12-20(15)4/h7-10,12,18H,5-6,11H2,1-4H3
InChIKeyOIDFSCLISNGSTC-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.02
Rot. Bonds6

About 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide

4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide (PubChem CID 127266249) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
PubChem CID127266249
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide
SMILESCn1cnnc1CCCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24N4O2S/c1-16(2,3)13-7-9-14(10-8-13)23(21,22)18-11-5-6-15-19-17-12-20(15)4/h7-10,12,18H,5-6,11H2,1-4H3
InChIKeyOIDFSCLISNGSTC-UHFFFAOYSA-N
XLogP2.02
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 79203532
3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
4-tert-butyl-N-[2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzenesulfonamide
CID 110401647
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328712
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
4-tert-butyl-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207319
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63330559
3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63330176
N-[4-[(4-tert-butylphenyl)sulfonylamino]butyl]acetamide
CID 110358631
4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332267
4-tert-butyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716590

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide (CID 127266249) is 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide is Cn1cnnc1CCCNS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
The InChIKey is OIDFSCLISNGSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-16(2,3)13-7-9-14(10-8-13)23(21,22)18-11-5-6-15-19-17-12-20(15)4/h7-10,12,18H,5-6,11H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide?
4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide has a molecular weight of 336.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 127266249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).