N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide

C22H28N4O2S2 — CID 4963486

IUPACN-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1
InChIInChI=1S/C22H28N4O2S2/c1-16-6-12-19(13-7-16)30(27,28)23-14-15-29-21-25-24-20(26(21)5)17-8-10-18(11-9-17)22(2,3)4/h6-13,23H,14-15H2,1-5H3
InChIKeyGJPBUFZEAKWAIF-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.16
Rot. Bonds7

About N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide

N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 4963486) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide
PubChem CID4963486
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC NameN-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1
InChIInChI=1S/C22H28N4O2S2/c1-16-6-12-19(13-7-16)30(27,28)23-14-15-29-21-25-24-20(26(21)5)17-8-10-18(11-9-17)22(2,3)4/h6-13,23H,14-15H2,1-5H3
InChIKeyGJPBUFZEAKWAIF-UHFFFAOYSA-N
XLogP4.16
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]benzenesulfonamide
CID 47051221
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871
N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 24527392
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 135347426
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2048570
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7814184
1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35357741
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 55904601

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide (CID 4963486) is N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1.
What is the InChIKey of N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is GJPBUFZEAKWAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c1-16-6-12-19(13-7-16)30(27,28)23-14-15-29-21-25-24-20(26(21)5)17-8-10-18(11-9-17)22(2,3)4/h6-13,23H,14-15H2,1-5H3.
What are the key properties of N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 444.63 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4963486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).