2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone

C21H22ClN3O2S — CID 7982232

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)c2cc(C)c(C)c(C)c2C)n[nH]1
InChIInChI=1S/C21H22ClN3O2S/c1-11-8-16(14(4)13(3)12(11)2)18(26)10-28-21-23-20(24-25-21)17-9-15(22)6-7-19(17)27-5/h6-9H,10H2,1-5H3,(H,23,24,25)
InChIKeyVTDWXYPALRBNBT-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.34
Rot. Bonds6

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone (PubChem CID 7982232) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
PubChem CID7982232
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
SMILESCOc1ccc(Cl)cc1-c1nc(SCC(=O)c2cc(C)c(C)c(C)c2C)n[nH]1
InChIInChI=1S/C21H22ClN3O2S/c1-11-8-16(14(4)13(3)12(11)2)18(26)10-28-21-23-20(24-25-21)17-9-15(22)6-7-19(17)27-5/h6-9H,10H2,1-5H3,(H,23,24,25)
InChIKeyVTDWXYPALRBNBT-UHFFFAOYSA-N
XLogP5.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2125686
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4535444
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 7982486
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2082387
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 7982247
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7982476
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 16543370
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 55323981
2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7982416

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone (CID 7982232) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone is COc1ccc(Cl)cc1-c1nc(SCC(=O)c2cc(C)c(C)c(C)c2C)n[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone?
The InChIKey is VTDWXYPALRBNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-11-8-16(14(4)13(3)12(11)2)18(26)10-28-21-23-20(24-25-21)17-9-15(22)6-7-19(17)27-5/h6-9H,10H2,1-5H3,(H,23,24,25).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone?
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone has a molecular weight of 415.95 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone is sourced from PubChem (CID 7982232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).