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

C9H9FN4OS — CID 102883560

IUPAC4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N)c(F)c1
InChIInChI=1S/C9H9FN4OS/c1-15-5-2-3-6(7(10)4-5)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16)
InChIKeyZEFHBKQWHXCKNI-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.47
Rot. Bonds2

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

4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 102883560) has the molecular formula C9H9FN4OS and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID102883560
Molecular FormulaC9H9FN4OS
Molecular Weight240.26 g/mol
Exact Mass240.05
IUPAC Name4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N)c(F)c1
InChIInChI=1S/C9H9FN4OS/c1-15-5-2-3-6(7(10)4-5)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16)
InChIKeyZEFHBKQWHXCKNI-UHFFFAOYSA-N
XLogP1.47
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 59052418
4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 69058666
4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 114088267
4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 64950878
4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 105063706
6-(2-fluoro-4-methoxyphenyl)-1H-pyrimidine-2-thione
CID 106520926
4-(2-fluoro-4-methoxyphenyl)-1H-pyridazine-6-thione
CID 106520950
3-(2,4-dimethoxyphenyl)-4-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9025249
4-cyclopropyl-3-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115390407
5-cyclopentyl-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole
CID 102883587
4-(2-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 115505211
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 102883560) is 4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2N)c(F)c1.
What is the InChIKey of 4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZEFHBKQWHXCKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4OS/c1-15-5-2-3-6(7(10)4-5)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16).
What are the key properties of 4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 240.26 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102883560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).