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

C20H21BrN4O3S — CID 126352598

IUPACN-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1
InChIInChI=1S/C20H21BrN4O3S/c1-13-10-14(4-9-17(13)21)22-19(26)12-29-20-24-23-18(25(20)2)11-28-16-7-5-15(27-3)6-8-16/h4-10H,11-12H2,1-3H3,(H,22,26)
InChIKeyPJHVVPZMTFBHAS-UHFFFAOYSA-N
MW477.38 g/mol
LogP4.20
Rot. Bonds8

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

N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126352598) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126352598
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1
InChIInChI=1S/C20H21BrN4O3S/c1-13-10-14(4-9-17(13)21)22-19(26)12-29-20-24-23-18(25(20)2)11-28-16-7-5-15(27-3)6-8-16/h4-10H,11-12H2,1-3H3,(H,22,26)
InChIKeyPJHVVPZMTFBHAS-UHFFFAOYSA-N
XLogP4.20
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315601
N-(3-bromophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2237478
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 21165924
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17305360
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17304578
N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17270671
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 21166631
N-(3-chloro-4-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126355066
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 126355303
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3157716
propyl 3-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363235
N-[[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126339509

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126352598) is N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PJHVVPZMTFBHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-13-10-14(4-9-17(13)21)22-19(26)12-29-20-24-23-18(25(20)2)11-28-16-7-5-15(27-3)6-8-16/h4-10H,11-12H2,1-3H3,(H,22,26).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 477.38 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126352598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).