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

C20H20FN3OS — CID 112784411

IUPAC3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCCOc2ccccc2C)nnc1-c1ccccc1F
InChIInChI=1S/C20H20FN3OS/c1-3-12-24-19(16-9-5-6-10-17(16)21)22-23-20(24)26-14-13-25-18-11-7-4-8-15(18)2/h3-11H,1,12-14H2,2H3
InChIKeyLLTSPLJCKPDTRP-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.75
Rot. Bonds8

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

3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112784411) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID112784411
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCCOc2ccccc2C)nnc1-c1ccccc1F
InChIInChI=1S/C20H20FN3OS/c1-3-12-24-19(16-9-5-6-10-17(16)21)22-23-20(24)26-14-13-25-18-11-7-4-8-15(18)2/h3-11H,1,12-14H2,2H3
InChIKeyLLTSPLJCKPDTRP-UHFFFAOYSA-N
XLogP4.75
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784520
3-(2-chlorophenyl)-4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7690304
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 5039036
1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112784866
3-[(3-chlorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784613
1-(2,5-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798701
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 112784473
N-butan-2-yl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784474
3-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112844711
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 5178149
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylimidazo[1,2-a]pyridine
CID 112784428
3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole
CID 55997009

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 112784411) is 3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCCOc2ccccc2C)nnc1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is LLTSPLJCKPDTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-3-12-24-19(16-9-5-6-10-17(16)21)22-23-20(24)26-14-13-25-18-11-7-4-8-15(18)2/h3-11H,1,12-14H2,2H3.
What are the key properties of 3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 369.47 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112784411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).