4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C11H10F3N3S — CID 113299989

IUPAC4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S
InChIInChI=1S/C11H10F3N3S/c1-2-17-9(15-16-10(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6H,2H2,1H3,(H,16,18)
InChIKeyCDWRXJAEKULOLL-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.65
Rot. Bonds2

About 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 113299989) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID113299989
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S
InChIInChI=1S/C11H10F3N3S/c1-2-17-9(15-16-10(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6H,2H2,1H3,(H,16,18)
InChIKeyCDWRXJAEKULOLL-UHFFFAOYSA-N
XLogP3.65
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 799429
4-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
CID 7021657
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584
3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 94830222
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 113299972
N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 24545034
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 67133111

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 113299989) is 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is CCn1c(-c2cccc(C(F)(F)F)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is CDWRXJAEKULOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-2-17-9(15-16-10(17)18)7-4-3-5-8(6-7)11(12,13)14/h3-6H,2H2,1H3,(H,16,18).
What are the key properties of 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 273.28 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113299989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).