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

C21H23N3OS — CID 3495231

IUPAC3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cccc(C)c2)nnc1SCc1ccc(C)cc1
InChIInChI=1S/C21H23N3OS/c1-4-12-24-20(14-25-19-7-5-6-17(3)13-19)22-23-21(24)26-15-18-10-8-16(2)9-11-18/h4-11,13H,1,12,14-15H2,2-3H3
InChIKeyGYBONTGHPKKOGS-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.95
Rot. Bonds8

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

3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 3495231) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID3495231
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2cccc(C)c2)nnc1SCc1ccc(C)cc1
InChIInChI=1S/C21H23N3OS/c1-4-12-24-20(14-25-19-7-5-6-17(3)13-19)22-23-21(24)26-15-18-10-8-16(2)9-11-18/h4-11,13H,1,12,14-15H2,2-3H3
InChIKeyGYBONTGHPKKOGS-UHFFFAOYSA-N
XLogP4.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methylphenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304480
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 5170068
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634671
2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7818939
1-(3-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8676149
2-(furan-2-yl)-5-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 7818913
3-[(4-bromophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643474
N-tert-butyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2521288
3-[(2,5-dimethylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304102
N-cyclopentyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2521364

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 3495231) is 3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2cccc(C)c2)nnc1SCc1ccc(C)cc1.
What is the InChIKey of 3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is GYBONTGHPKKOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-4-12-24-20(14-25-19-7-5-6-17(3)13-19)22-23-21(24)26-15-18-10-8-16(2)9-11-18/h4-11,13H,1,12,14-15H2,2-3H3.
What are the key properties of 3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 365.50 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 3495231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).