N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27BrN4O2S — CID 2212676

IUPACN-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)cc1
InChIInChI=1S/C23H27BrN4O2S/c1-15-16(2)20(13-12-19(15)24)25-22(29)14-31-23-27-26-21(28(23)3)7-5-6-17-8-10-18(30-4)11-9-17/h8-13H,5-7,14H2,1-4H3,(H,25,29)
InChIKeyDEGDBMDHTXVJKI-UHFFFAOYSA-N
MW503.47 g/mol
LogP5.11
Rot. Bonds9

About N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2212676) has the molecular formula C23H27BrN4O2S and a molecular weight of 503.47 g/mol. Its IUPAC name is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2212676
Molecular FormulaC23H27BrN4O2S
Molecular Weight503.47 g/mol
Exact Mass502.10
IUPAC NameN-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)cc1
InChIInChI=1S/C23H27BrN4O2S/c1-15-16(2)20(13-12-19(15)24)25-22(29)14-31-23-27-26-21(28(23)3)7-5-6-17-8-10-18(30-4)11-9-17/h8-13H,5-7,14H2,1-4H3,(H,25,29)
InChIKeyDEGDBMDHTXVJKI-UHFFFAOYSA-N
XLogP5.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[[2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3295539
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369217
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126169755
N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5126952
N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 1304873
N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315601
N-(2,4-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383127
N-(2,4-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495296
N-(4-bromo-2,3-dimethylphenyl)-2-(4-methoxyphenyl)acetamide
CID 891449
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126173900
N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3623328
2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 986473

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2212676) is N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)cc1.
What is the InChIKey of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DEGDBMDHTXVJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O2S/c1-15-16(2)20(13-12-19(15)24)25-22(29)14-31-23-27-26-21(28(23)3)7-5-6-17-8-10-18(30-4)11-9-17/h8-13H,5-7,14H2,1-4H3,(H,25,29).
What are the key properties of N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 503.47 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2212676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).