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

C10H9F3N4S — CID 64571746

IUPAC3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)7-4-2-1-3-6(7)5-17-8(14)15-16-9(17)18/h1-4H,5H2,(H2,14,15)(H,16,18)
InChIKeyQDDFHIBXUCKBTP-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.59
Rot. Bonds2

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

3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64571746) has the molecular formula C10H9F3N4S and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID64571746
Molecular FormulaC10H9F3N4S
Molecular Weight274.27 g/mol
Exact Mass274.05
IUPAC Name3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H9F3N4S/c11-10(12,13)7-4-2-1-3-6(7)5-17-8(14)15-16-9(17)18/h1-4H,5H2,(H2,14,15)(H,16,18)
InChIKeyQDDFHIBXUCKBTP-UHFFFAOYSA-N
XLogP2.59
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (CID 64571746) is 3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is QDDFHIBXUCKBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4S/c11-10(12,13)7-4-2-1-3-6(7)5-17-8(14)15-16-9(17)18/h1-4H,5H2,(H2,14,15)(H,16,18).
What are the key properties of 3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 274.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).