3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline

C10H11FN4OS — CID 107059439

IUPAC3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline
SMILESCn1cc(CS(=O)c2cc(N)cc(F)c2)nn1
InChIInChI=1S/C10H11FN4OS/c1-15-5-9(13-14-15)6-17(16)10-3-7(11)2-8(12)4-10/h2-5H,6,12H2,1H3
InChIKeyLXVCJGDRBKWUHS-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.84
Rot. Bonds3

About 3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline

3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline (PubChem CID 107059439) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline
PubChem CID107059439
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline
SMILESCn1cc(CS(=O)c2cc(N)cc(F)c2)nn1
InChIInChI=1S/C10H11FN4OS/c1-15-5-9(13-14-15)6-17(16)10-3-7(11)2-8(12)4-10/h2-5H,6,12H2,1H3
InChIKeyLXVCJGDRBKWUHS-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline?
The IUPAC name of 3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline (CID 107059439) is 3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline is Cn1cc(CS(=O)c2cc(N)cc(F)c2)nn1.
What is the InChIKey of 3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline?
The InChIKey is LXVCJGDRBKWUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-15-5-9(13-14-15)6-17(16)10-3-7(11)2-8(12)4-10/h2-5H,6,12H2,1H3.
What are the key properties of 3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline?
3-fluoro-5-[(1-methyltriazol-4-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-[(1-methyltriazol-4-yl)methylsulfinyl]aniline is sourced from PubChem (CID 107059439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).