3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

C23H21Cl2N3OS — CID 19638284

IUPAC3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc3ccccc23)nnc1C(C)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H21Cl2N3OS/c1-3-28-22(15(2)29-21-13-18(24)11-12-20(21)25)26-27-23(28)30-14-17-9-6-8-16-7-4-5-10-19(16)17/h4-13,15H,3,14H2,1-2H3
InChIKeyAZAUWIRDTKLYHB-UHFFFAOYSA-N
MW458.41 g/mol
LogP7.19
Rot. Bonds7

About 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole

3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 19638284) has the molecular formula C23H21Cl2N3OS and a molecular weight of 458.41 g/mol. Its IUPAC name is 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID19638284
Molecular FormulaC23H21Cl2N3OS
Molecular Weight458.41 g/mol
Exact Mass457.08
IUPAC Name3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc3ccccc23)nnc1C(C)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H21Cl2N3OS/c1-3-28-22(15(2)29-21-13-18(24)11-12-20(21)25)26-27-23(28)30-14-17-9-6-8-16-7-4-5-10-19(16)17/h4-13,15H,3,14H2,1-2H3
InChIKeyAZAUWIRDTKLYHB-UHFFFAOYSA-N
XLogP7.19
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19635186
3-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19636912
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
N-(2-chlorophenyl)-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638323
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 19638324
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635875
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638399
3-[1-(2,5-dichlorophenoxy)ethyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638397
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287
N-cycloheptyl-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638375
3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 21371378

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 19638284) is 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is CCn1c(SCc2cccc3ccccc23)nnc1C(C)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is AZAUWIRDTKLYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3OS/c1-3-28-22(15(2)29-21-13-18(24)11-12-20(21)25)26-27-23(28)30-14-17-9-6-8-16-7-4-5-10-19(16)17/h4-13,15H,3,14H2,1-2H3.
What are the key properties of 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 458.41 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 19638284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).