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

C22H20FN5OS — CID 37098613

IUPAC3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H20FN5OS/c1-2-13-27-21(15-29-20-7-4-3-6-19(20)23)25-26-22(27)30-16-17-8-10-18(11-9-17)28-14-5-12-24-28/h2-12,14H,1,13,15-16H2
InChIKeyXRFJFWXYIJNKLR-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.66
Rot. Bonds9

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

3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 37098613) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID37098613
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESC=CCn1c(COc2ccccc2F)nnc1SCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H20FN5OS/c1-2-13-27-21(15-29-20-7-4-3-6-19(20)23)25-26-22(27)30-16-17-8-10-18(11-9-17)28-14-5-12-24-28/h2-12,14H,1,13,15-16H2
InChIKeyXRFJFWXYIJNKLR-UHFFFAOYSA-N
XLogP4.66
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
6-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55390297
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 78764474
4-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 78764471
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718851
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21166405
2-[2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2529114
3-[3-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55856462

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole (CID 37098613) is 3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole is C=CCn1c(COc2ccccc2F)nnc1SCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is XRFJFWXYIJNKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-2-13-27-21(15-29-20-7-4-3-6-19(20)23)25-26-22(27)30-16-17-8-10-18(11-9-17)28-14-5-12-24-28/h2-12,14H,1,13,15-16H2.
What are the key properties of 3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole?
3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 421.50 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 37098613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).