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

C9H7F3N4S — CID 64571294

IUPAC3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N4S/c10-9(11,12)5-2-1-3-6(4-5)16-7(13)14-15-8(16)17/h1-4H,(H2,13,14)(H,15,17)
InChIKeyLVAKPXKKGUKEPX-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.53
Rot. Bonds1

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

3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64571294) has the molecular formula C9H7F3N4S and a molecular weight of 260.24 g/mol. Its IUPAC name is 3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID64571294
Molecular FormulaC9H7F3N4S
Molecular Weight260.24 g/mol
Exact Mass260.03
IUPAC Name3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N4S/c10-9(11,12)5-2-1-3-6(4-5)16-7(13)14-15-8(16)17/h1-4H,(H2,13,14)(H,15,17)
InChIKeyLVAKPXKKGUKEPX-UHFFFAOYSA-N
XLogP2.53
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 155775139
3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 6419261
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
CID 1482830
3-[(2-nitrophenyl)sulfanylmethyl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2807226
7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 60789988
3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 81260125
3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 64571300
2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide
CID 5055531
3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 64571738
3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 79046965

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 64571294) is 3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LVAKPXKKGUKEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4S/c10-9(11,12)5-2-1-3-6(4-5)16-7(13)14-15-8(16)17/h1-4H,(H2,13,14)(H,15,17).
What are the key properties of 3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 260.24 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).