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

C24H22BrN5OS — CID 126111035

IUPACN-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H22BrN5OS/c1-3-17-5-7-19(8-6-17)30-23(18-10-12-26-13-11-18)28-29-24(30)32-15-22(31)27-21-9-4-16(2)14-20(21)25/h4-14H,3,15H2,1-2H3,(H,27,31)
InChIKeyHMBGDGDMWBBQAG-UHFFFAOYSA-N
MW508.45 g/mol
LogP5.69
Rot. Bonds7

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

N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126111035) has the molecular formula C24H22BrN5OS and a molecular weight of 508.45 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID126111035
Molecular FormulaC24H22BrN5OS
Molecular Weight508.45 g/mol
Exact Mass507.07
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2ccncc2)cc1
InChIInChI=1S/C24H22BrN5OS/c1-3-17-5-7-19(8-6-17)30-23(18-10-12-26-13-11-18)28-29-24(30)32-15-22(31)27-21-9-4-16(2)14-20(21)25/h4-14H,3,15H2,1-2H3,(H,27,31)
InChIKeyHMBGDGDMWBBQAG-UHFFFAOYSA-N
XLogP5.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1387665
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3152918
N-(4-ethylphenyl)-2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126100812
N-(2-bromo-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126105214
N-(4-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803428
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4233184
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3952151
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2633169
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126106408
N-(4-bromo-2-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126102094
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1005559
N-[(2R)-butan-2-yl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2696357

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126111035) is N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)nnc2-c2ccncc2)cc1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HMBGDGDMWBBQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5OS/c1-3-17-5-7-19(8-6-17)30-23(18-10-12-26-13-11-18)28-29-24(30)32-15-22(31)27-21-9-4-16(2)14-20(21)25/h4-14H,3,15H2,1-2H3,(H,27,31).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 508.45 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126111035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).