5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C9H9FN4OS — CID 63597736

IUPAC5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCOc1cc(Sc2ncn[nH]2)c(N)cc1F
InChIInChI=1S/C9H9FN4OS/c1-15-7-3-8(6(11)2-5(7)10)16-9-12-4-13-14-9/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyOJTWBYPUXGDZKC-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.69
Rot. Bonds3

About 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 63597736) has the molecular formula C9H9FN4OS and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID63597736
Molecular FormulaC9H9FN4OS
Molecular Weight240.26 g/mol
Exact Mass240.05
IUPAC Name5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCOc1cc(Sc2ncn[nH]2)c(N)cc1F
InChIInChI=1S/C9H9FN4OS/c1-15-7-3-8(6(11)2-5(7)10)16-9-12-4-13-14-9/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyOJTWBYPUXGDZKC-UHFFFAOYSA-N
XLogP1.69
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
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 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 63597736) is 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is COc1cc(Sc2ncn[nH]2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is OJTWBYPUXGDZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4OS/c1-15-7-3-8(6(11)2-5(7)10)16-9-12-4-13-14-9/h2-4H,11H2,1H3,(H,12,13,14).
What are the key properties of 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 240.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 63597736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).