2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

C16H12BrCl2N5OS — CID 40930902

IUPAC2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccccc1Br
InChIInChI=1S/C16H12BrCl2N5OS/c17-10-5-2-1-4-9(10)15-22-23-16(24(15)20)26-8-13(25)21-14-11(18)6-3-7-12(14)19/h1-7H,8,20H2,(H,21,25)
InChIKeyYIXGGQWQYLBPSI-UHFFFAOYSA-N
MW473.18 g/mol
LogP4.46
Rot. Bonds5

About 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 40930902) has the molecular formula C16H12BrCl2N5OS and a molecular weight of 473.18 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
PubChem CID40930902
Molecular FormulaC16H12BrCl2N5OS
Molecular Weight473.18 g/mol
Exact Mass470.93
IUPAC Name2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccccc1Br
InChIInChI=1S/C16H12BrCl2N5OS/c17-10-5-2-1-4-9(10)15-22-23-16(24(15)20)26-8-13(25)21-14-11(18)6-3-7-12(14)19/h1-7H,8,20H2,(H,21,25)
InChIKeyYIXGGQWQYLBPSI-UHFFFAOYSA-N
XLogP4.46
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.18
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide with MolForge

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Related Compounds

2-[[5-(2-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 45134191
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 7590618
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29312086
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 40930891
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7358950
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4666373
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 40930755
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 29178708
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591416
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 60514034
ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7184095

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (CID 40930902) is 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is Nn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccccc1Br.
What is the InChIKey of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is YIXGGQWQYLBPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2N5OS/c17-10-5-2-1-4-9(10)15-22-23-16(24(15)20)26-8-13(25)21-14-11(18)6-3-7-12(14)19/h1-7H,8,20H2,(H,21,25).
What are the key properties of 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 473.18 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 40930902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).