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

C23H23N3OS — CID 2043078

IUPAC4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCc1cccc2ccccc12
InChIInChI=1S/C23H23N3OS/c1-3-26-22(15-27-20-13-11-17(2)12-14-20)24-25-23(26)28-16-19-9-6-8-18-7-4-5-10-21(18)19/h4-14H,3,15-16H2,1-2H3
InChIKeyJTDBWSWXYPOJLI-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.63
Rot. Bonds7

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

4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 2043078) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID2043078
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCc1cccc2ccccc12
InChIInChI=1S/C23H23N3OS/c1-3-26-22(15-27-20-13-11-17(2)12-14-20)24-25-23(26)28-16-19-9-6-8-18-7-4-5-10-21(18)19/h4-14H,3,15-16H2,1-2H3
InChIKeyJTDBWSWXYPOJLI-UHFFFAOYSA-N
XLogP5.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
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
3-[(2,4-dichlorophenoxy)methyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262307
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
CID 19632308
3-[(4-tert-butylphenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632697
2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21165389
4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 21165434
3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 2038856
4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632148
3-(4-cyclopentyloxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17262992
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazole
CID 19633387

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole (CID 2043078) is 4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is CCn1c(COc2ccc(C)cc2)nnc1SCc1cccc2ccccc12.
What is the InChIKey of 4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is JTDBWSWXYPOJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-3-26-22(15-27-20-13-11-17(2)12-14-20)24-25-23(26)28-16-19-9-6-8-18-7-4-5-10-21(18)19/h4-14H,3,15-16H2,1-2H3.
What are the key properties of 4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole?
4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 389.52 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 2043078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).