3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole

C20H23N3OS — CID 112775652

IUPAC3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCCOc2c(C)cccc2C)nnc1-c1ccccc1
InChIInChI=1S/C20H23N3OS/c1-4-23-19(17-11-6-5-7-12-17)21-22-20(23)25-14-13-24-18-15(2)9-8-10-16(18)3/h5-12H,4,13-14H2,1-3H3
InChIKeyLFSBGYKBCWBFGP-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.75
Rot. Bonds7

About 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole

3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole (PubChem CID 112775652) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
PubChem CID112775652
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCCOc2c(C)cccc2C)nnc1-c1ccccc1
InChIInChI=1S/C20H23N3OS/c1-4-23-19(17-11-6-5-7-12-17)21-22-20(23)25-14-13-24-18-15(2)9-8-10-16(18)3/h5-12H,4,13-14H2,1-3H3
InChIKeyLFSBGYKBCWBFGP-UHFFFAOYSA-N
XLogP4.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
2-[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 23010202
1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole
CID 21381047
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 7753319
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540
3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 126103907
3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole
CID 86058119
4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 42976429

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole (CID 112775652) is 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole is CCn1c(SCCOc2c(C)cccc2C)nnc1-c1ccccc1.
What is the InChIKey of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
The InChIKey is LFSBGYKBCWBFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-4-23-19(17-11-6-5-7-12-17)21-22-20(23)25-14-13-24-18-15(2)9-8-10-16(18)3/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole has a molecular weight of 353.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 112775652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).