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

C9H9FN4OS — CID 114840887

IUPAC3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-n2c(N)n[nH]c2=S)ccc1F
InChIInChI=1S/C9H9FN4OS/c1-15-7-4-5(2-3-6(7)10)14-8(11)12-13-9(14)16/h2-4H,1H3,(H2,11,12)(H,13,16)
InChIKeySCQAGYSNKQPKFJ-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.66
Rot. Bonds2

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

3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 114840887) has the molecular formula C9H9FN4OS and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID114840887
Molecular FormulaC9H9FN4OS
Molecular Weight240.26 g/mol
Exact Mass240.05
IUPAC Name3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-n2c(N)n[nH]c2=S)ccc1F
InChIInChI=1S/C9H9FN4OS/c1-15-7-4-5(2-3-6(7)10)14-8(11)12-13-9(14)16/h2-4H,1H3,(H2,11,12)(H,13,16)
InChIKeySCQAGYSNKQPKFJ-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
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-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114840151
3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 64571300
3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 79046965
4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 82861054
5-fluoro-3-(4-fluoro-3-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 114840171
3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione
CID 115379204
3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 81260125
4-(3-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 17372453
1-(4-fluoro-3-methoxyphenyl)-6-methylbenzimidazol-2-amine
CID 114840209
5-bromo-1-(4-fluoro-3-methoxyphenyl)benzimidazol-2-amine
CID 114840220
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 64571294
4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2375063

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 114840887) is 3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-n2c(N)n[nH]c2=S)ccc1F.
What is the InChIKey of 3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SCQAGYSNKQPKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4OS/c1-15-7-4-5(2-3-6(7)10)14-8(11)12-13-9(14)16/h2-4H,1H3,(H2,11,12)(H,13,16).
What are the key properties of 3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 240.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114840887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).