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

C17H13BrCl2N4OS — CID 56641365

IUPACN-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C17H13BrCl2N4OS/c1-10-2-4-14(12(18)6-10)23-16(25)8-26-17-21-9-22-24(17)15-5-3-11(19)7-13(15)20/h2-7,9H,8H2,1H3,(H,23,25)
InChIKeySHWRWVUFZNXHOZ-UHFFFAOYSA-N
MW472.20 g/mol
LogP5.38
Rot. Bonds5

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

N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 56641365) has the molecular formula C17H13BrCl2N4OS and a molecular weight of 472.20 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID56641365
Molecular FormulaC17H13BrCl2N4OS
Molecular Weight472.20 g/mol
Exact Mass469.94
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C17H13BrCl2N4OS/c1-10-2-4-14(12(18)6-10)23-16(25)8-26-17-21-9-22-24(17)15-5-3-11(19)7-13(15)20/h2-7,9H,8H2,1H3,(H,23,25)
InChIKeySHWRWVUFZNXHOZ-UHFFFAOYSA-N
XLogP5.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.20
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 56641365) is N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SHWRWVUFZNXHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N4OS/c1-10-2-4-14(12(18)6-10)23-16(25)8-26-17-21-9-22-24(17)15-5-3-11(19)7-13(15)20/h2-7,9H,8H2,1H3,(H,23,25).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 472.20 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 56641365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).