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

C22H19Cl2N3OS — CID 17262307

IUPAC3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(COc2ccc(Cl)cc2Cl)nnc1SCc1cccc2ccccc12
InChIInChI=1S/C22H19Cl2N3OS/c1-2-27-21(13-28-20-11-10-17(23)12-19(20)24)25-26-22(27)29-14-16-8-5-7-15-6-3-4-9-18(15)16/h3-12H,2,13-14H2,1H3
InChIKeyBXQSKUGXDPZQNS-UHFFFAOYSA-N
MW444.39 g/mol
LogP6.63
Rot. Bonds7

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

3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 17262307) has the molecular formula C22H19Cl2N3OS and a molecular weight of 444.39 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID17262307
Molecular FormulaC22H19Cl2N3OS
Molecular Weight444.39 g/mol
Exact Mass443.06
IUPAC Name3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(COc2ccc(Cl)cc2Cl)nnc1SCc1cccc2ccccc12
InChIInChI=1S/C22H19Cl2N3OS/c1-2-27-21(13-28-20-11-10-17(23)12-19(20)24)25-26-22(27)29-14-16-8-5-7-15-6-3-4-9-18(15)16/h3-12H,2,13-14H2,1H3
InChIKeyBXQSKUGXDPZQNS-UHFFFAOYSA-N
XLogP6.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17302633
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 2043078
N-benzyl-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633123
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17304972
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
3-[(2,5-dichlorophenoxy)methyl]-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 21166966
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
CID 4519451
3-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19638284
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17302431
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21166955
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19633103

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 17262307) is 3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is CCn1c(COc2ccc(Cl)cc2Cl)nnc1SCc1cccc2ccccc12.
What is the InChIKey of 3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is BXQSKUGXDPZQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3OS/c1-2-27-21(13-28-20-11-10-17(23)12-19(20)24)25-26-22(27)29-14-16-8-5-7-15-6-3-4-9-18(15)16/h3-12H,2,13-14H2,1H3.
What are the key properties of 3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 444.39 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 17262307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).