3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

C20H19F2N3O2S — CID 7868962

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCc1ccc(OC)c(F)c1
InChIInChI=1S/C20H19F2N3O2S/c1-3-10-25-19(12-27-16-7-5-15(21)6-8-16)23-24-20(25)28-13-14-4-9-18(26-2)17(22)11-14/h3-9,11H,1,10,12-13H2,2H3
InChIKeyMVOVYERYHWXVSP-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.62
Rot. Bonds9

About 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 7868962) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID7868962
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCc1ccc(OC)c(F)c1
InChIInChI=1S/C20H19F2N3O2S/c1-3-10-25-19(12-27-16-7-5-15(21)6-8-16)23-24-20(25)28-13-14-4-9-18(26-2)17(22)11-14/h3-9,11H,1,10,12-13H2,2H3
InChIKeyMVOVYERYHWXVSP-UHFFFAOYSA-N
XLogP4.62
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.62
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-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7813791
1-(2,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4620620
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17269559
3-[(2-methoxy-4-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 5170068
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
3-[(4-bromophenyl)methylsulfanyl]-5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 2463550
3-[(4-chloro-2-methylphenoxy)methyl]-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302458
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21164778
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 7868962) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccc(F)cc2)nnc1SCc1ccc(OC)c(F)c1.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is MVOVYERYHWXVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c1-3-10-25-19(12-27-16-7-5-15(21)6-8-16)23-24-20(25)28-13-14-4-9-18(26-2)17(22)11-14/h3-9,11H,1,10,12-13H2,2H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 403.45 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 7868962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).