3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole

C21H23N3OS2 — CID 21012692

IUPAC3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CSc2ccccc2)nnc1SCCOc1ccc(C)cc1
InChIInChI=1S/C21H23N3OS2/c1-3-13-24-20(16-27-19-7-5-4-6-8-19)22-23-21(24)26-15-14-25-18-11-9-17(2)10-12-18/h3-12H,1,13-16H2,2H3
InChIKeyGDFXXDTWCGVFFF-UHFFFAOYSA-N
MW397.57 g/mol
LogP5.24
Rot. Bonds10

About 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole

3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 21012692) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID21012692
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CSc2ccccc2)nnc1SCCOc1ccc(C)cc1
InChIInChI=1S/C21H23N3OS2/c1-3-13-24-20(16-27-19-7-5-4-6-8-19)22-23-21(24)26-15-14-25-18-11-9-17(2)10-12-18/h3-12H,1,13-16H2,2H3
InChIKeyGDFXXDTWCGVFFF-UHFFFAOYSA-N
XLogP5.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013455
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013590
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazole
CID 21014008
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4837625
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013608
4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 42976429
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 21013735

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole (CID 21012692) is 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CSc2ccccc2)nnc1SCCOc1ccc(C)cc1.
What is the InChIKey of 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is GDFXXDTWCGVFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-3-13-24-20(16-27-19-7-5-4-6-8-19)22-23-21(24)26-15-14-25-18-11-9-17(2)10-12-18/h3-12H,1,13-16H2,2H3.
What are the key properties of 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole?
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 397.57 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 21012692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).