2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide

C22H15BrCl2N4OS — CID 4752311

IUPAC2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESO=C(Cn1nc(-c2ccccc2Br)n(-c2ccccc2)c1=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15BrCl2N4OS/c23-17-9-5-4-8-16(17)21-27-28(22(31)29(21)15-6-2-1-3-7-15)13-20(30)26-14-10-11-18(24)19(25)12-14/h1-12H,13H2,(H,26,30)
InChIKeyKGRWZGAZZCCFNZ-UHFFFAOYSA-N
MW534.27 g/mol
LogP6.78
Rot. Bonds5

About 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide

2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 4752311) has the molecular formula C22H15BrCl2N4OS and a molecular weight of 534.27 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID4752311
Molecular FormulaC22H15BrCl2N4OS
Molecular Weight534.27 g/mol
Exact Mass531.95
IUPAC Name2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESO=C(Cn1nc(-c2ccccc2Br)n(-c2ccccc2)c1=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H15BrCl2N4OS/c23-17-9-5-4-8-16(17)21-27-28(22(31)29(21)15-6-2-1-3-7-15)13-20(30)26-14-10-11-18(24)19(25)12-14/h1-12H,13H2,(H,26,30)
InChIKeyKGRWZGAZZCCFNZ-UHFFFAOYSA-N
XLogP6.78
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 4751645
N-(3,4-dichlorophenyl)-2-(5-methylpyrazol-1-yl)acetamide
CID 19522722
N-(3-bromophenyl)-2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45134052
N-(3,4-dichlorophenyl)-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 1417632
2-[3-(2-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 988923
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905922
N-(3,4-dichlorophenyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662891
2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 45134191
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057
[2-(3,4-dichloroanilino)-2-oxoethyl]carbamic acid
CID 71381636
N-(3,4-dichlorophenyl)-2-(N-ethylanilino)acetamide
CID 54808800

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide (CID 4752311) is 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide is O=C(Cn1nc(-c2ccccc2Br)n(-c2ccccc2)c1=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is KGRWZGAZZCCFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N4OS/c23-17-9-5-4-8-16(17)21-27-28(22(31)29(21)15-6-2-1-3-7-15)13-20(30)26-14-10-11-18(24)19(25)12-14/h1-12H,13H2,(H,26,30).
What are the key properties of 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide?
2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 534.27 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 4752311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).