3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole

C22H26ClN3OS — CID 19639221

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(Cl)c2)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C22H26ClN3OS/c1-5-26-21(16(4)27-20-11-9-18(10-12-20)15(2)3)24-25-22(26)28-14-17-7-6-8-19(23)13-17/h6-13,15-16H,5,14H2,1-4H3
InChIKeyKLJQVFXYLJDYHO-UHFFFAOYSA-N
MW415.99 g/mol
LogP6.51
Rot. Bonds8

About 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 19639221) has the molecular formula C22H26ClN3OS and a molecular weight of 415.99 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
PubChem CID19639221
Molecular FormulaC22H26ClN3OS
Molecular Weight415.99 g/mol
Exact Mass415.15
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
SMILESCCn1c(SCc2cccc(Cl)c2)nnc1C(C)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C22H26ClN3OS/c1-5-26-21(16(4)27-20-11-9-18(10-12-20)15(2)3)24-25-22(26)28-14-17-7-6-8-19(23)13-17/h6-13,15-16H,5,14H2,1-4H3
InChIKeyKLJQVFXYLJDYHO-UHFFFAOYSA-N
XLogP6.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639288
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole
CID 19639054
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639215
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19641506
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306160
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637263
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 17306698
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19641623
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 17306230
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306251
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazole
CID 17305674
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-fluorophenoxy)ethyl]-1,2,4-triazole
CID 19640495

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (CID 19639221) is 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is CCn1c(SCc2cccc(Cl)c2)nnc1C(C)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is KLJQVFXYLJDYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3OS/c1-5-26-21(16(4)27-20-11-9-18(10-12-20)15(2)3)24-25-22(26)28-14-17-7-6-8-19(23)13-17/h6-13,15-16H,5,14H2,1-4H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 415.99 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 19639221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).