3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole

C17H20F3N3O2S — CID 55997009

IUPAC3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole
SMILESC=CCn1c(SCCCOCC(F)(F)F)nnc1-c1ccccc1OC
InChIInChI=1S/C17H20F3N3O2S/c1-3-9-23-15(13-7-4-5-8-14(13)24-2)21-22-16(23)26-11-6-10-25-12-17(18,19)20/h3-5,7-8H,1,6,9-12H2,2H3
InChIKeyODKWKECHGNWNPO-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.20
Rot. Bonds10

About 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole

3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole (PubChem CID 55997009) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole
PubChem CID55997009
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole
SMILESC=CCn1c(SCCCOCC(F)(F)F)nnc1-c1ccccc1OC
InChIInChI=1S/C17H20F3N3O2S/c1-3-9-23-15(13-7-4-5-8-14(13)24-2)21-22-16(23)26-11-6-10-25-12-17(18,19)20/h3-5,7-8H,1,6,9-12H2,2H3
InChIKeyODKWKECHGNWNPO-UHFFFAOYSA-N
XLogP4.20
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.20
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

2-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4818154
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
3-[3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 9116573
N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7516107
3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112784411
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3386184
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9341353
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 78867177
4-ethyl-3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazole
CID 78812330
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40581553
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1264567

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole (CID 55997009) is 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole is C=CCn1c(SCCCOCC(F)(F)F)nnc1-c1ccccc1OC.
What is the InChIKey of 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole?
The InChIKey is ODKWKECHGNWNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-3-9-23-15(13-7-4-5-8-14(13)24-2)21-22-16(23)26-11-6-10-25-12-17(18,19)20/h3-5,7-8H,1,6,9-12H2,2H3.
What are the key properties of 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole?
3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole has a molecular weight of 387.43 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 55997009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).