3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline

C10H11FN4OS — CID 81182274

IUPAC3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
SMILESCn1ncnc1CS(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C10H11FN4OS/c1-15-10(13-6-14-15)5-17(16)9-3-7(11)2-8(12)4-9/h2-4,6H,5,12H2,1H3
InChIKeyLJVTZTVWKIUMEH-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.84
Rot. Bonds3

About 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline

3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline (PubChem CID 81182274) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
PubChem CID81182274
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
SMILESCn1ncnc1CS(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C10H11FN4OS/c1-15-10(13-6-14-15)5-17(16)9-3-7(11)2-8(12)4-9/h2-4,6H,5,12H2,1H3
InChIKeyLJVTZTVWKIUMEH-UHFFFAOYSA-N
XLogP0.84
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline
CID 107059439
5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
CID 81176456
3-fluoro-5-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015324
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651610
3-fluoro-5-heptylsulfinylaniline
CID 81181941
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]propan-2-amine
CID 81188885
3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81182107
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
CID 81193145
3-fluoro-5-propan-2-ylsulfinylaniline
CID 81182017
3-(3-ethoxypropylsulfinyl)-5-fluoroaniline
CID 81183099
2-(5-fluoro-2-pyridinyl)-1-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 83125748

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline (CID 81182274) is 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline is Cn1ncnc1CS(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
The InChIKey is LJVTZTVWKIUMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-15-10(13-6-14-15)5-17(16)9-3-7(11)2-8(12)4-9/h2-4,6H,5,12H2,1H3.
What are the key properties of 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline has a molecular weight of 254.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81182274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).