N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28N4O3S2 — CID 23407915

IUPACN-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C27H28N4O3S2/c1-4-21-10-8-9-20(3)26(21)28-25(32)17-35-27-30-29-24(31(27)22-11-6-5-7-12-22)18-36(33,34)23-15-13-19(2)14-16-23/h5-16H,4,17-18H2,1-3H3,(H,28,32)
InChIKeyTUWUBHFTAIJWRE-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.15
Rot. Bonds9

About N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23407915) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID23407915
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1
InChIInChI=1S/C27H28N4O3S2/c1-4-21-10-8-9-20(3)26(21)28-25(32)17-35-27-30-29-24(31(27)22-11-6-5-7-12-22)18-36(33,34)23-15-13-19(2)14-16-23/h5-16H,4,17-18H2,1-3H3,(H,28,32)
InChIKeyTUWUBHFTAIJWRE-UHFFFAOYSA-N
XLogP5.15
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407899
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 23406866
ethyl 2-[[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23407882
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 23407998
N-(2-ethyl-6-methylphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29383219
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406973
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407931
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23406982
N-(2-ethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407226
N-[4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 23407912
N-(3-chloro-4-methoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407869
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3721436

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23407915) is N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cccc(C)c1NC(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1-c1ccccc1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TUWUBHFTAIJWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-4-21-10-8-9-20(3)26(21)28-25(32)17-35-27-30-29-24(31(27)22-11-6-5-7-12-22)18-36(33,34)23-15-13-19(2)14-16-23/h5-16H,4,17-18H2,1-3H3,(H,28,32).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 520.68 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23407915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).