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

C19H18Cl2FN3OS — CID 19641009

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCc1cc(OC(C)c2nnc(SCc3c(F)cccc3Cl)n2C)ccc1Cl
InChIInChI=1S/C19H18Cl2FN3OS/c1-11-9-13(7-8-15(11)20)26-12(2)18-23-24-19(25(18)3)27-10-14-16(21)5-4-6-17(14)22/h4-9,12H,10H2,1-3H3
InChIKeyUTJULRPTHJGXDA-UHFFFAOYSA-N
MW426.34 g/mol
LogP6.00
Rot. Bonds6

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole (PubChem CID 19641009) has the molecular formula C19H18Cl2FN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole
PubChem CID19641009
Molecular FormulaC19H18Cl2FN3OS
Molecular Weight426.34 g/mol
Exact Mass425.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole
SMILESCc1cc(OC(C)c2nnc(SCc3c(F)cccc3Cl)n2C)ccc1Cl
InChIInChI=1S/C19H18Cl2FN3OS/c1-11-9-13(7-8-15(11)20)26-12(2)18-23-24-19(25(18)3)27-10-14-16(21)5-4-6-17(14)22/h4-9,12H,10H2,1-3H3
InChIKeyUTJULRPTHJGXDA-UHFFFAOYSA-N
XLogP6.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19639359
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19635077
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635754
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19641015
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640562
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19641108
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 27525770
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 19641110
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazole
CID 19640495
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19641098
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17263662

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole (CID 19641009) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole is Cc1cc(OC(C)c2nnc(SCc3c(F)cccc3Cl)n2C)ccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole?
The InChIKey is UTJULRPTHJGXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3OS/c1-11-9-13(7-8-15(11)20)26-12(2)18-23-24-19(25(18)3)27-10-14-16(21)5-4-6-17(14)22/h4-9,12H,10H2,1-3H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole has a molecular weight of 426.34 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19641009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).