2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C18H15Cl3N4O2S — CID 3605691

IUPAC2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N4O2S/c1-25-15(9-27-12-5-3-2-4-6-12)23-24-18(25)28-10-16(26)22-17-13(20)7-11(19)8-14(17)21/h2-8H,9-10H2,1H3,(H,22,26)
InChIKeyBDZBVEVAHFEIPA-UHFFFAOYSA-N
MW457.77 g/mol
LogP5.09
Rot. Bonds7

About 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 3605691) has the molecular formula C18H15Cl3N4O2S and a molecular weight of 457.77 g/mol. Its IUPAC name is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID3605691
Molecular FormulaC18H15Cl3N4O2S
Molecular Weight457.77 g/mol
Exact Mass456.00
IUPAC Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl3N4O2S/c1-25-15(9-27-12-5-3-2-4-6-12)23-24-18(25)28-10-16(26)22-17-13(20)7-11(19)8-14(17)21/h2-8H,9-10H2,1H3,(H,22,26)
InChIKeyBDZBVEVAHFEIPA-UHFFFAOYSA-N
XLogP5.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.77
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide with MolForge

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Related Compounds

N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733210
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1254050
2-[[4-[(4-bromophenyl)methyl]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 71823725
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17305580
N-(2,4-dichlorophenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633530
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2947078
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 19632624
N-(2-chlorophenyl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632963
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632357
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17305507
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2214559

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 3605691) is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is BDZBVEVAHFEIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N4O2S/c1-25-15(9-27-12-5-3-2-4-6-12)23-24-18(25)28-10-16(26)22-17-13(20)7-11(19)8-14(17)21/h2-8H,9-10H2,1H3,(H,22,26).
What are the key properties of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 457.77 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 3605691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).