3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

C20H19ClFN3OS — CID 112784727

IUPAC3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccccc2F)nnc1SC(C)c1ccccc1Cl
InChIInChI=1S/C20H19ClFN3OS/c1-3-12-25-19(13-26-18-11-7-6-10-17(18)22)23-24-20(25)27-14(2)15-8-4-5-9-16(15)21/h3-11,14H,1,12-13H2,2H3
InChIKeyGIJCRDXHUWLKQB-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.69
Rot. Bonds8

About 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole

3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112784727) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID112784727
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(COc2ccccc2F)nnc1SC(C)c1ccccc1Cl
InChIInChI=1S/C20H19ClFN3OS/c1-3-12-25-19(13-26-18-11-7-6-10-17(18)22)23-24-20(25)27-14(2)15-8-4-5-9-16(15)21/h3-11,14H,1,12-13H2,2H3
InChIKeyGIJCRDXHUWLKQB-UHFFFAOYSA-N
XLogP5.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.69
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

N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418200
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418327
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
(2R)-N-(ethylcarbamoyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2529103
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 46669071
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 46674945
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662659
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662658
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55418355
3-[(3-bromophenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 52889151
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
CID 25468103

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole (CID 112784727) is 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(COc2ccccc2F)nnc1SC(C)c1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is GIJCRDXHUWLKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c1-3-12-25-19(13-26-18-11-7-6-10-17(18)22)23-24-20(25)27-14(2)15-8-4-5-9-16(15)21/h3-11,14H,1,12-13H2,2H3.
What are the key properties of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole?
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 403.91 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112784727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).