3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C19H18Cl3N3OS — CID 19635077

IUPAC3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCc1ccc(Cl)c(OC(C)c2nnc(SCc3c(Cl)cccc3Cl)n2C)c1
InChIInChI=1S/C19H18Cl3N3OS/c1-11-7-8-16(22)17(9-11)26-12(2)18-23-24-19(25(18)3)27-10-13-14(20)5-4-6-15(13)21/h4-9,12H,10H2,1-3H3
InChIKeyFYIPYPFYKKHQFR-UHFFFAOYSA-N
MW442.80 g/mol
LogP6.52
Rot. Bonds6

About 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 19635077) has the molecular formula C19H18Cl3N3OS and a molecular weight of 442.80 g/mol. Its IUPAC name is 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID19635077
Molecular FormulaC19H18Cl3N3OS
Molecular Weight442.80 g/mol
Exact Mass441.02
IUPAC Name3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCc1ccc(Cl)c(OC(C)c2nnc(SCc3c(Cl)cccc3Cl)n2C)c1
InChIInChI=1S/C19H18Cl3N3OS/c1-11-7-8-16(22)17(9-11)26-12(2)18-23-24-19(25(18)3)27-10-13-14(20)5-4-6-15(13)21/h4-9,12H,10H2,1-3H3
InChIKeyFYIPYPFYKKHQFR-UHFFFAOYSA-N
XLogP6.52
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.80
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17266587
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635754
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305747
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
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19641009
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19635186
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19638263
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17270194
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638508
2-[[5-[(1S)-1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 27527870
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19635167

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 19635077) is 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cc1ccc(Cl)c(OC(C)c2nnc(SCc3c(Cl)cccc3Cl)n2C)c1.
What is the InChIKey of 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is FYIPYPFYKKHQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3OS/c1-11-7-8-16(22)17(9-11)26-12(2)18-23-24-19(25(18)3)27-10-13-14(20)5-4-6-15(13)21/h4-9,12H,10H2,1-3H3.
What are the key properties of 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 442.80 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19635077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).