2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide

C20H18ClN5O2S — CID 67481765

IUPAC2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide
SMILESCSc1nc(NC(=O)Cc2ccc(C)c(Oc3cc(Cl)cc(C#N)c3)c2)n(C)n1
InChIInChI=1S/C20H18ClN5O2S/c1-12-4-5-13(9-18(27)23-19-24-20(29-3)25-26(19)2)8-17(12)28-16-7-14(11-22)6-15(21)10-16/h4-8,10H,9H2,1-3H3,(H,23,24,25,27)
InChIKeyUAXVECSZYXLOBF-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.34
Rot. Bonds6

About 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide

2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide (PubChem CID 67481765) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide
PubChem CID67481765
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide
SMILESCSc1nc(NC(=O)Cc2ccc(C)c(Oc3cc(Cl)cc(C#N)c3)c2)n(C)n1
InChIInChI=1S/C20H18ClN5O2S/c1-12-4-5-13(9-18(27)23-19-24-20(29-3)25-26(19)2)8-17(12)28-16-7-14(11-22)6-15(21)10-16/h4-8,10H,9H2,1-3H3,(H,23,24,25,27)
InChIKeyUAXVECSZYXLOBF-UHFFFAOYSA-N
XLogP4.34
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methylpyrazol-3-yl)acetamide
CID 67481878
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
N-(6-acetamido-4-methyl-3-pyridinyl)-2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetamide
CID 67480996
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 21079637
2-[4-[[2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl]amino]-3-methylphenyl]sulfonylacetic acid
CID 21079742
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
CID 68807046
2-[4-(3-chloro-5-cyanophenoxy)-3-methoxyphenyl]-N-[2-(chlorosulfamoyl)phenyl]acetamide
CID 87760016
2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]-N-(2-chlorophenyl)acetamide
CID 21079684
methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate
CID 67480960
methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]sulfanylacetate
CID 67480959
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
N-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(4-hydroxyphenyl)acetamide
CID 86789676

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide (CID 67481765) is 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide is CSc1nc(NC(=O)Cc2ccc(C)c(Oc3cc(Cl)cc(C#N)c3)c2)n(C)n1.
What is the InChIKey of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is UAXVECSZYXLOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-12-4-5-13(9-18(27)23-19-24-20(29-3)25-26(19)2)8-17(12)28-16-7-14(11-22)6-15(21)10-16/h4-8,10H,9H2,1-3H3,(H,23,24,25,27).
What are the key properties of 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide?
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide has a molecular weight of 427.92 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]-N-(2-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 67481765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).