3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione

C10H10FN3OS — CID 115389344

IUPAC3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(F)c1-c1n[nH]c(=S)n1C
InChIInChI=1S/C10H10FN3OS/c1-14-9(12-13-10(14)16)8-6(11)4-3-5-7(8)15-2/h3-5H,1-2H3,(H,13,16)
InChIKeyVSVJSEQAEFNZDG-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.29
Rot. Bonds2

About 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389344) has the molecular formula C10H10FN3OS and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID115389344
Molecular FormulaC10H10FN3OS
Molecular Weight239.28 g/mol
Exact Mass239.05
IUPAC Name3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(F)c1-c1n[nH]c(=S)n1C
InChIInChI=1S/C10H10FN3OS/c1-14-9(12-13-10(14)16)8-6(11)4-3-5-7(8)15-2/h3-5H,1-2H3,(H,13,16)
InChIKeyVSVJSEQAEFNZDG-UHFFFAOYSA-N
XLogP2.29
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389387
5-ethyl-3-(2-fluoro-6-methoxyphenyl)-1H-1,2,4-triazole
CID 65432102
3-[1-(2-methoxyphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82527995
5-(2-fluoro-6-methoxyphenyl)-3-(2-fluorophenyl)-1H-pyrazole
CID 134329207
2-(2-fluoro-6-methoxyphenyl)pyridine
CID 66942163
3-(2-fluoro-6-methoxyphenyl)-5-propyl-1H-1,2,4-triazole
CID 65432295
3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389457
1-fluoro-2-(2-fluorophenyl)-3-methoxybenzene
CID 46312197
5-(2-fluoro-6-methoxyphenyl)-4-pyridin-4-yl-1H-pyrazol-3-amine
CID 80523543
3-(2,3-difluorophenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391300
4-fluoro-2-(2-fluoro-6-methoxyphenyl)-1H-benzimidazole
CID 65434615
3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6888945

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 115389344) is 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is COc1cccc(F)c1-c1n[nH]c(=S)n1C.
What is the InChIKey of 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VSVJSEQAEFNZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3OS/c1-14-9(12-13-10(14)16)8-6(11)4-3-5-7(8)15-2/h3-5H,1-2H3,(H,13,16).
What are the key properties of 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 239.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).