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

C9H6F3N3S — CID 2743628

IUPAC4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-1-3-7(4-2-6)15-5-13-14-8(15)16/h1-5H,(H,14,16)
InChIKeyJZQDWMJNKSREOA-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.95
Rot. Bonds1

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

4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2743628) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID2743628
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)6-1-3-7(4-2-6)15-5-13-14-8(15)16/h1-5H,(H,14,16)
InChIKeyJZQDWMJNKSREOA-UHFFFAOYSA-N
XLogP2.95
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.95
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-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide
CID 2777721
(4-(Trifluoromethyl)phenyl)thiourea
CID 2777727
4-(4-ethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951871
4-[3-(trifluoromethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1480139
5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione
CID 2731552
4-[2-(trifluoromethyl)phenyl]-5-undecyl-4H-1,2,4-triazole-3-thiol
CID 2743642
5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2950756
4-Phenyl-4H-1,2,4-triazole-3-thiol
CID 786454
3H-1,2,4-Triazole-3-thione, 5-amino-2,4-dihydro-4-(4-methylphenyl)-
CID 2729445
1-(4-Trifluoromethylphenyl)imidazoline-2-thione
CID 2777653
4-[2-(trifluoromethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3727569

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 2743628) is 4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1ccc(-n2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JZQDWMJNKSREOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-9(11,12)6-1-3-7(4-2-6)15-5-13-14-8(15)16/h1-5H,(H,14,16).
What are the key properties of 4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 245.23 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2743628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).