3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole

C23H21Cl2N3OS — CID 4519451

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
SMILESCCn1c(COc2ccc3ccccc3c2C)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2N3OS/c1-3-28-22(13-29-21-11-9-17-6-4-5-7-18(17)15(21)2)26-27-23(28)30-14-16-8-10-19(24)20(25)12-16/h4-12H,3,13-14H2,1-2H3
InChIKeyFDLTXXKEYXMBRB-UHFFFAOYSA-N
MW458.41 g/mol
LogP6.94
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole (PubChem CID 4519451) has the molecular formula C23H21Cl2N3OS and a molecular weight of 458.41 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
PubChem CID4519451
Molecular FormulaC23H21Cl2N3OS
Molecular Weight458.41 g/mol
Exact Mass457.08
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
SMILESCCn1c(COc2ccc3ccccc3c2C)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H21Cl2N3OS/c1-3-28-22(13-29-21-11-9-17-6-4-5-7-18(17)15(21)2)26-27-23(28)30-14-16-8-10-19(24)20(25)12-16/h4-12H,3,13-14H2,1-2H3
InChIKeyFDLTXXKEYXMBRB-UHFFFAOYSA-N
XLogP6.94
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 ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole with MolForge

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367835
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
CID 4028342
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 126356402
2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 126366795
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17383765
3-[(3-bromophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21167052
methyl 2-[[2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359791
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(phenoxymethyl)-1,2,4-triazole
CID 17265036
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17304972

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole (CID 4519451) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole is CCn1c(COc2ccc3ccccc3c2C)nnc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole?
The InChIKey is FDLTXXKEYXMBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3OS/c1-3-28-22(13-29-21-11-9-17-6-4-5-7-18(17)15(21)2)26-27-23(28)30-14-16-8-10-19(24)20(25)12-16/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole has a molecular weight of 458.41 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole is sourced from PubChem (CID 4519451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).