3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C22H25N3O2S — CID 5170068

IUPAC3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(C)cc2OC)nnc1SCc1ccc(C)cc1
InChIInChI=1S/C22H25N3O2S/c1-5-12-25-21(14-27-19-11-8-17(3)13-20(19)26-4)23-24-22(25)28-15-18-9-6-16(2)7-10-18/h5-11,13H,1,12,14-15H2,2-4H3
InChIKeyUTNGZTAKIDWXMC-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.96
Rot. Bonds9

About 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 5170068) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID5170068
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(C)cc2OC)nnc1SCc1ccc(C)cc1
InChIInChI=1S/C22H25N3O2S/c1-5-12-25-21(14-27-19-11-8-17(3)13-20(19)26-4)23-24-22(25)28-15-18-9-6-16(2)7-10-18/h5-11,13H,1,12,14-15H2,2-4H3
InChIKeyUTNGZTAKIDWXMC-UHFFFAOYSA-N
XLogP4.96
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643474
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3495231
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 3454043
2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126370513
3-[(2,5-dimethylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304102
N-(4-bromophenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368823
N-(5-fluoro-2-methylphenyl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4019396
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126363043
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 7868962
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013590

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 5170068) is 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccc(C)cc2OC)nnc1SCc1ccc(C)cc1.
What is the InChIKey of 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is UTNGZTAKIDWXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-5-12-25-21(14-27-19-11-8-17(3)13-20(19)26-4)23-24-22(25)28-15-18-9-6-16(2)7-10-18/h5-11,13H,1,12,14-15H2,2-4H3.
What are the key properties of 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 395.53 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 5170068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).