2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide

C13H15ClN4O2S — CID 4214182

IUPAC2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide
SMILESCSc1nnc(C)n1NC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C13H15ClN4O2S/c1-8-6-10(14)4-5-11(8)20-7-12(19)17-18-9(2)15-16-13(18)21-3/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyXOVKKBVANJURPQ-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.42
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide

2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide (PubChem CID 4214182) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide
PubChem CID4214182
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide
SMILESCSc1nnc(C)n1NC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C13H15ClN4O2S/c1-8-6-10(14)4-5-11(8)20-7-12(19)17-18-9(2)15-16-13(18)21-3/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyXOVKKBVANJURPQ-UHFFFAOYSA-N
XLogP2.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide (CID 4214182) is 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide is CSc1nnc(C)n1NC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide?
The InChIKey is XOVKKBVANJURPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-8-6-10(14)4-5-11(8)20-7-12(19)17-18-9(2)15-16-13(18)21-3/h4-6H,7H2,1-3H3,(H,17,19).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide?
2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide has a molecular weight of 326.81 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 4214182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).