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

C18H16Cl2N4O2S — CID 19733210

IUPACN-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N4O2S/c1-24-15(10-26-12-6-3-2-4-7-12)22-23-18(24)27-11-16(25)21-17-13(19)8-5-9-14(17)20/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyYLPZXUHFWQLYKS-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.43
Rot. Bonds7

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

N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19733210) has the molecular formula C18H16Cl2N4O2S and a molecular weight of 423.33 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19733210
Molecular FormulaC18H16Cl2N4O2S
Molecular Weight423.33 g/mol
Exact Mass422.04
IUPAC NameN-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2N4O2S/c1-24-15(10-26-12-6-3-2-4-7-12)22-23-18(24)27-11-16(25)21-17-13(19)8-5-9-14(17)20/h2-9H,10-11H2,1H3,(H,21,25)
InChIKeyYLPZXUHFWQLYKS-UHFFFAOYSA-N
XLogP4.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3605691
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-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632357
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 21166585
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2947078
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 55385511
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1254050
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-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17305507
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24686484
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 1305549
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1176632

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19733210) is N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YLPZXUHFWQLYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S/c1-24-15(10-26-12-6-3-2-4-7-12)22-23-18(24)27-11-16(25)21-17-13(19)8-5-9-14(17)20/h2-9H,10-11H2,1H3,(H,21,25).
What are the key properties of N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 423.33 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19733210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).