3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C21H20F3N3S — CID 17384031

IUPAC3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESC=CCn1c(CCc2ccccc2)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3S/c1-2-13-27-19(12-11-16-7-4-3-5-8-16)25-26-20(27)28-15-17-9-6-10-18(14-17)21(22,23)24/h2-10,14H,1,11-13,15H2
InChIKeyXHLXMELNRNYDSJ-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.56
Rot. Bonds8

About 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 17384031) has the molecular formula C21H20F3N3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID17384031
Molecular FormulaC21H20F3N3S
Molecular Weight403.47 g/mol
Exact Mass403.13
IUPAC Name3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESC=CCn1c(CCc2ccccc2)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3S/c1-2-13-27-19(12-11-16-7-4-3-5-8-16)25-26-20(27)28-15-17-9-6-10-18(14-17)21(22,23)24/h2-10,14H,1,11-13,15H2
InChIKeyXHLXMELNRNYDSJ-UHFFFAOYSA-N
XLogP5.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730256
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 17304264
3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547
3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46822650
3-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19643804
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
3-benzyl-5-[(2,5-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112843184
3-(4-methoxyphenyl)-4-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2436128
4-[2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 45367641
3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19716780

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 17384031) is 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is C=CCn1c(CCc2ccccc2)nnc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is XHLXMELNRNYDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3S/c1-2-13-27-19(12-11-16-7-4-3-5-8-16)25-26-20(27)28-15-17-9-6-10-18(14-17)21(22,23)24/h2-10,14H,1,11-13,15H2.
What are the key properties of 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 403.47 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17384031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).