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

C22H25ClFN3OS — CID 19639359

IUPAC3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCC(Oc1ccc(C(C)(C)C)cc1)c1nnc(SCc2c(F)cccc2Cl)n1C
InChIInChI=1S/C22H25ClFN3OS/c1-14(28-16-11-9-15(10-12-16)22(2,3)4)20-25-26-21(27(20)5)29-13-17-18(23)7-6-8-19(17)24/h6-12,14H,13H2,1-5H3
InChIKeyODCULJOIWBOGBV-UHFFFAOYSA-N
MW433.98 g/mol
LogP6.34
Rot. Bonds6

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

3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 19639359) has the molecular formula C22H25ClFN3OS and a molecular weight of 433.98 g/mol. Its IUPAC name is 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID19639359
Molecular FormulaC22H25ClFN3OS
Molecular Weight433.98 g/mol
Exact Mass433.14
IUPAC Name3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCC(Oc1ccc(C(C)(C)C)cc1)c1nnc(SCc2c(F)cccc2Cl)n1C
InChIInChI=1S/C22H25ClFN3OS/c1-14(28-16-11-9-15(10-12-16)22(2,3)4)20-25-26-21(27(20)5)29-13-17-18(23)7-6-8-19(17)24/h6-12,14H,13H2,1-5H3
InChIKeyODCULJOIWBOGBV-UHFFFAOYSA-N
XLogP6.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole with MolForge

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19641009
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-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17306793
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazole
CID 19640495
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635754
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 19639462
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19635077
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
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazole
CID 17305674
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 17306698
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638508

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 19639359) is 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is CC(Oc1ccc(C(C)(C)C)cc1)c1nnc(SCc2c(F)cccc2Cl)n1C.
What is the InChIKey of 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is ODCULJOIWBOGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3OS/c1-14(28-16-11-9-15(10-12-16)22(2,3)4)20-25-26-21(27(20)5)29-13-17-18(23)7-6-8-19(17)24/h6-12,14H,13H2,1-5H3.
What are the key properties of 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 433.98 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 19639359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).