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

C22H18BrN5OS — CID 36594724

IUPACN-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cn3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C22H18BrN5OS/c1-15-7-10-18(11-8-15)28-21(16-5-3-2-4-6-16)26-27-22(28)30-14-20(29)25-19-12-9-17(23)13-24-19/h2-13H,14H2,1H3,(H,24,25,29)
InChIKeyKEUDLSSYXCBNCY-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.13
Rot. Bonds6

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

N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 36594724) has the molecular formula C22H18BrN5OS and a molecular weight of 480.39 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID36594724
Molecular FormulaC22H18BrN5OS
Molecular Weight480.39 g/mol
Exact Mass479.04
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cn3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C22H18BrN5OS/c1-15-7-10-18(11-8-15)28-21(16-5-3-2-4-6-16)26-27-22(28)30-14-20(29)25-19-12-9-17(23)13-24-19/h2-13H,14H2,1H3,(H,24,25,29)
InChIKeyKEUDLSSYXCBNCY-UHFFFAOYSA-N
XLogP5.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-pyridinyl)acetamide
CID 55465858
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
N-(5-bromo-2-pyridinyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730184
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4257607
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106648
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 51135523
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1136268
N-(4-bromo-3-chlorophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126349092
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046564
N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009100
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55354894

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 36594724) is N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cn3)nnc2-c2ccccc2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KEUDLSSYXCBNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5OS/c1-15-7-10-18(11-8-15)28-21(16-5-3-2-4-6-16)26-27-22(28)30-14-20(29)25-19-12-9-17(23)13-24-19/h2-13H,14H2,1H3,(H,24,25,29).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.39 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 36594724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).