2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide

C18H15BrCl2N4O2S — CID 21166585

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
SMILESCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H15BrCl2N4O2S/c1-25-15(9-27-12-7-5-11(19)6-8-12)23-24-18(25)28-10-16(26)22-14-4-2-3-13(20)17(14)21/h2-8H,9-10H2,1H3,(H,22,26)
InChIKeyYKKSIISTNHEFRU-UHFFFAOYSA-N
MW502.22 g/mol
LogP5.19
Rot. Bonds7

About 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide

2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide (PubChem CID 21166585) has the molecular formula C18H15BrCl2N4O2S and a molecular weight of 502.22 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
PubChem CID21166585
Molecular FormulaC18H15BrCl2N4O2S
Molecular Weight502.22 g/mol
Exact Mass499.95
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
SMILESCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H15BrCl2N4O2S/c1-25-15(9-27-12-7-5-11(19)6-8-12)23-24-18(25)28-10-16(26)22-14-4-2-3-13(20)17(14)21/h2-8H,9-10H2,1H3,(H,22,26)
InChIKeyYKKSIISTNHEFRU-UHFFFAOYSA-N
XLogP5.19
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.22
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dichlorophenyl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166218
2-[[5-[(2,5-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17266220
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 17305168
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 21166613
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733210
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 21166631
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17305507
N-(4-bromo-2-chlorophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634204
N-(4-bromophenyl)-2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17270671
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176639
N-(3-bromophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2237478

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide (CID 21166585) is 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide is Cn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
The InChIKey is YKKSIISTNHEFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N4O2S/c1-25-15(9-27-12-7-5-11(19)6-8-12)23-24-18(25)28-10-16(26)22-14-4-2-3-13(20)17(14)21/h2-8H,9-10H2,1H3,(H,22,26).
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide?
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide has a molecular weight of 502.22 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide is sourced from PubChem (CID 21166585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).