3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole

C22H25Cl2N3O2S — CID 43884157

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(OC(C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2CC(C)C)cc1
InChIInChI=1S/C22H25Cl2N3O2S/c1-14(2)12-27-21(15(3)29-18-8-6-17(28-4)7-9-18)25-26-22(27)30-13-16-5-10-19(23)20(24)11-16/h5-11,14-15H,12-13H2,1-4H3
InChIKeyFUMKMUKIOWJPFY-UHFFFAOYSA-N
MW466.43 g/mol
LogP6.68
Rot. Bonds9

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 43884157) has the molecular formula C22H25Cl2N3O2S and a molecular weight of 466.43 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID43884157
Molecular FormulaC22H25Cl2N3O2S
Molecular Weight466.43 g/mol
Exact Mass465.10
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(OC(C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2CC(C)C)cc1
InChIInChI=1S/C22H25Cl2N3O2S/c1-14(2)12-27-21(15(3)29-18-8-6-17(28-4)7-9-18)25-26-22(27)30-13-16-5-10-19(23)20(24)11-16/h5-11,14-15H,12-13H2,1-4H3
InChIKeyFUMKMUKIOWJPFY-UHFFFAOYSA-N
XLogP6.68
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 27525770
3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43884145
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884103
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43869201
3-[1-(4-methoxyphenoxy)ethyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640297
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43869591
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43883843
3-[1-(2-chloro-4-fluorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19640763
N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2969447
N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2304437
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19640075

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 43884157) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole is COc1ccc(OC(C)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2CC(C)C)cc1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is FUMKMUKIOWJPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2S/c1-14(2)12-27-21(15(3)29-18-8-6-17(28-4)7-9-18)25-26-22(27)30-13-16-5-10-19(23)20(24)11-16/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 466.43 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 43884157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).