N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4O3S2 — CID 23407229

IUPACN-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1
InChIInChI=1S/C21H24N4O3S2/c1-14-5-7-18(8-6-14)30(27,28)13-19-23-24-21(25(19)4)29-12-20(26)22-17-10-15(2)9-16(3)11-17/h5-11H,12-13H2,1-4H3,(H,22,26)
InChIKeyOBZOBEAMPOFIFZ-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.45
Rot. Bonds7

About N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23407229) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID23407229
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1
InChIInChI=1S/C21H24N4O3S2/c1-14-5-7-18(8-6-14)30(27,28)13-19-23-24-21(25(19)4)29-12-20(26)22-17-10-15(2)9-16(3)11-17/h5-11H,12-13H2,1-4H3,(H,22,26)
InChIKeyOBZOBEAMPOFIFZ-UHFFFAOYSA-N
XLogP3.45
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407139
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23406095
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 23407112
N-(2-ethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407226
N-(3,5-dimethylphenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716372
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406973
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406456
N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 23407141
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 23406119
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407181
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302997
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 23406059

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23407229) is N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(S(=O)(=O)Cc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OBZOBEAMPOFIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-14-5-7-18(8-6-14)30(27,28)13-19-23-24-21(25(19)4)29-12-20(26)22-17-10-15(2)9-16(3)11-17/h5-11H,12-13H2,1-4H3,(H,22,26).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.58 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23407229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).