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

C19H16Cl4N4O2S — CID 19638259

IUPAC2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESCC(Oc1cc(Cl)ccc1Cl)c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1C
InChIInChI=1S/C19H16Cl4N4O2S/c1-10(29-15-8-11(20)6-7-12(15)21)18-25-26-19(27(18)2)30-9-16(28)24-17-13(22)4-3-5-14(17)23/h3-8,10H,9H2,1-2H3,(H,24,28)
InChIKeyXVZFNBNRBJFFOW-UHFFFAOYSA-N
MW506.24 g/mol
LogP6.30
Rot. Bonds7

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

2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 19638259) has the molecular formula C19H16Cl4N4O2S and a molecular weight of 506.24 g/mol. Its IUPAC name is 2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
PubChem CID19638259
Molecular FormulaC19H16Cl4N4O2S
Molecular Weight506.24 g/mol
Exact Mass503.97
IUPAC Name2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
SMILESCC(Oc1cc(Cl)ccc1Cl)c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1C
InChIInChI=1S/C19H16Cl4N4O2S/c1-10(29-15-8-11(20)6-7-12(15)21)18-25-26-19(27(18)2)30-9-16(28)24-17-13(22)4-3-5-14(17)23/h3-8,10H,9H2,1-2H3,(H,24,28)
InChIKeyXVZFNBNRBJFFOW-UHFFFAOYSA-N
XLogP6.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.24
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19638219
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19638225
ethyl 4-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19638237
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19635120
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 19635118
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 19638324
ethyl 2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19638204
N-(2-chlorophenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638323
3-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 43884487
N-(3-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868909
methyl 2-chloro-5-[[2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43884483
N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639818

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (CID 19638259) is 2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is CC(Oc1cc(Cl)ccc1Cl)c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1C.
What is the InChIKey of 2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is XVZFNBNRBJFFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4N4O2S/c1-10(29-15-8-11(20)6-7-12(15)21)18-25-26-19(27(18)2)30-9-16(28)24-17-13(22)4-3-5-14(17)23/h3-8,10H,9H2,1-2H3,(H,24,28).
What are the key properties of 2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 506.24 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 19638259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).