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

C20H21Cl2N3OS — CID 19635186

IUPAC3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2Cl)nnc1C(C)Oc1cc(C)ccc1Cl
InChIInChI=1S/C20H21Cl2N3OS/c1-4-25-19(14(3)26-18-11-13(2)9-10-17(18)22)23-24-20(25)27-12-15-7-5-6-8-16(15)21/h5-11,14H,4,12H2,1-3H3
InChIKeyMOEQYDZJQKHUPZ-UHFFFAOYSA-N
MW422.38 g/mol
LogP6.35
Rot. Bonds7

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

3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 19635186) has the molecular formula C20H21Cl2N3OS and a molecular weight of 422.38 g/mol. Its IUPAC name is 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID19635186
Molecular FormulaC20H21Cl2N3OS
Molecular Weight422.38 g/mol
Exact Mass421.08
IUPAC Name3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccccc2Cl)nnc1C(C)Oc1cc(C)ccc1Cl
InChIInChI=1S/C20H21Cl2N3OS/c1-4-25-19(14(3)26-18-11-13(2)9-10-17(18)22)23-24-20(25)27-12-15-7-5-6-8-16(15)21/h5-11,14H,4,12H2,1-3H3
InChIKeyMOEQYDZJQKHUPZ-UHFFFAOYSA-N
XLogP6.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19638284
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643809
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19635230
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17305765
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-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635875
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43869591
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 19635295
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635983
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 19635240
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19643698
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19635245

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 19635186) is 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccccc2Cl)nnc1C(C)Oc1cc(C)ccc1Cl.
What is the InChIKey of 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is MOEQYDZJQKHUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS/c1-4-25-19(14(3)26-18-11-13(2)9-10-17(18)22)23-24-20(25)27-12-15-7-5-6-8-16(15)21/h5-11,14H,4,12H2,1-3H3.
What are the key properties of 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 422.38 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 19635186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).