3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

C20H22ClN3OS — CID 2038856

IUPAC3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(C)ccc1C
InChIInChI=1S/C20H22ClN3OS/c1-4-24-19(12-25-18-9-7-17(21)8-10-18)22-23-20(24)26-13-16-11-14(2)5-6-15(16)3/h5-11H,4,12-13H2,1-3H3
InChIKeyZSBBJUJUUSDEBZ-UHFFFAOYSA-N
MW387.94 g/mol
LogP5.44
Rot. Bonds7

About 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 2038856) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID2038856
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(C)ccc1C
InChIInChI=1S/C20H22ClN3OS/c1-4-24-19(12-25-18-9-7-17(21)8-10-18)22-23-20(24)26-13-16-11-14(2)5-6-15(16)3/h5-11H,4,12-13H2,1-3H3
InChIKeyZSBBJUJUUSDEBZ-UHFFFAOYSA-N
XLogP5.44
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 126356402
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
4-ethyl-3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633599
4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 2043078
3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632697
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897
4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632148
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19634551
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
3-[(4-chlorophenoxy)methyl]-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4641181

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 2038856) is 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(C)ccc1C.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is ZSBBJUJUUSDEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-4-24-19(12-25-18-9-7-17(21)8-10-18)22-23-20(24)26-13-16-11-14(2)5-6-15(16)3/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 387.94 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 2038856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).