2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

C20H23BrN4OS2 — CID 55453539

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
SMILESCSCCC(NC(=O)CSc1cc(C)c(Br)cc1C)c1nnc2ccccn12
InChIInChI=1S/C20H23BrN4OS2/c1-13-11-17(14(2)10-15(13)21)28-12-19(26)22-16(7-9-27-3)20-24-23-18-6-4-5-8-25(18)20/h4-6,8,10-11,16H,7,9,12H2,1-3H3,(H,22,26)
InChIKeyQBFHQJCXBWEOPD-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.81
Rot. Bonds8

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (PubChem CID 55453539) has the molecular formula C20H23BrN4OS2 and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
PubChem CID55453539
Molecular FormulaC20H23BrN4OS2
Molecular Weight479.47 g/mol
Exact Mass478.05
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
SMILESCSCCC(NC(=O)CSc1cc(C)c(Br)cc1C)c1nnc2ccccn12
InChIInChI=1S/C20H23BrN4OS2/c1-13-11-17(14(2)10-15(13)21)28-12-19(26)22-16(7-9-27-3)20-24-23-18-6-4-5-8-25(18)20/h4-6,8,10-11,16H,7,9,12H2,1-3H3,(H,22,26)
InChIKeyQBFHQJCXBWEOPD-UHFFFAOYSA-N
XLogP4.81
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
4-(methylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 119837156
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
1-(3-methylphenyl)-3-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476181
1-(3-methylphenyl)-3-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 42476180
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
2-(1,3-dioxoisoindol-2-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 42650767
2-(4-aminophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide;dihydrochloride
CID 119837153
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 51268673
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 55452303
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
3,4-dimethyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777035

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide (CID 55453539) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is CSCCC(NC(=O)CSc1cc(C)c(Br)cc1C)c1nnc2ccccn12.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
The InChIKey is QBFHQJCXBWEOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4OS2/c1-13-11-17(14(2)10-15(13)21)28-12-19(26)22-16(7-9-27-3)20-24-23-18-6-4-5-8-25(18)20/h4-6,8,10-11,16H,7,9,12H2,1-3H3,(H,22,26).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide has a molecular weight of 479.47 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide is sourced from PubChem (CID 55453539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).