4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione

C13H12F3N3OS — CID 17060388

IUPAC4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2cccc(C(F)(F)F)c2)n[nH]c1=S
InChIInChI=1S/C13H12F3N3OS/c1-2-6-19-11(17-18-12(19)21)8-20-10-5-3-4-9(7-10)13(14,15)16/h2-5,7H,1,6,8H2,(H,18,21)
InChIKeyCXSVWYRMYFWZTK-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.72
Rot. Bonds5

About 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione

4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17060388) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID17060388
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2cccc(C(F)(F)F)c2)n[nH]c1=S
InChIInChI=1S/C13H12F3N3OS/c1-2-6-19-11(17-18-12(19)21)8-20-10-5-3-4-9(7-10)13(14,15)16/h2-5,7H,1,6,8H2,(H,18,21)
InChIKeyCXSVWYRMYFWZTK-UHFFFAOYSA-N
XLogP3.72
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione (CID 17060388) is 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione is C=CCn1c(COc2cccc(C(F)(F)F)c2)n[nH]c1=S.
What is the InChIKey of 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CXSVWYRMYFWZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-2-6-19-11(17-18-12(19)21)8-20-10-5-3-4-9(7-10)13(14,15)16/h2-5,7H,1,6,8H2,(H,18,21).
What are the key properties of 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione?
4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 315.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17060388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).