4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione

C11H10F3N3S — CID 113300041

IUPAC4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2c(F)cc(F)cc2F)n[nH]c1=S
InChIInChI=1S/C11H10F3N3S/c1-2-3-17-10(15-16-11(17)18)9-7(13)4-6(12)5-8(9)14/h4-5H,2-3H2,1H3,(H,16,18)
InChIKeyQVOKNIWGDHJHBP-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.43
Rot. Bonds3

About 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione

4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113300041) has the molecular formula C11H10F3N3S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID113300041
Molecular FormulaC11H10F3N3S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2c(F)cc(F)cc2F)n[nH]c1=S
InChIInChI=1S/C11H10F3N3S/c1-2-3-17-10(15-16-11(17)18)9-7(13)4-6(12)5-8(9)14/h4-5H,2-3H2,1H3,(H,16,18)
InChIKeyQVOKNIWGDHJHBP-UHFFFAOYSA-N
XLogP3.43
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.43
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-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389387
3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136751662
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389543
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300047
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
4-(2-methoxyethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115391102

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione (CID 113300041) is 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione is CCCn1c(-c2c(F)cc(F)cc2F)n[nH]c1=S.
What is the InChIKey of 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QVOKNIWGDHJHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3S/c1-2-3-17-10(15-16-11(17)18)9-7(13)4-6(12)5-8(9)14/h4-5H,2-3H2,1H3,(H,16,18).
What are the key properties of 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione?
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 273.28 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).