3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione

C9H9FN4S — CID 79046965

IUPAC3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)cc(-n2c(N)n[nH]c2=S)c1
InChIInChI=1S/C9H9FN4S/c1-5-2-6(10)4-7(3-5)14-8(11)12-13-9(14)15/h2-4H,1H3,(H2,11,12)(H,13,15)
InChIKeyYXMZAFFSHDQAIF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.96
Rot. Bonds1

About 3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione

3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 79046965) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID79046965
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(F)cc(-n2c(N)n[nH]c2=S)c1
InChIInChI=1S/C9H9FN4S/c1-5-2-6(10)4-7(3-5)14-8(11)12-13-9(14)15/h2-4H,1H3,(H2,11,12)(H,13,15)
InChIKeyYXMZAFFSHDQAIF-UHFFFAOYSA-N
XLogP1.96
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.96
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

5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-(4-Trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 2743628
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
4-(2,3-Dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 829349
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
4-(4-ethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951871
4-(3,4-dimethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951872
5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 969256
4-[2-(trifluoromethyl)phenyl]-5-undecyl-4H-1,2,4-triazole-3-thiol
CID 2743642
4-ethyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
CID 865373

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 79046965) is 3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cc(F)cc(-n2c(N)n[nH]c2=S)c1.
What is the InChIKey of 3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YXMZAFFSHDQAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c1-5-2-6(10)4-7(3-5)14-8(11)12-13-9(14)15/h2-4H,1H3,(H2,11,12)(H,13,15).
What are the key properties of 3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 224.26 g/mol, XLogP of 1.96, 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-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79046965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).