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

C11H13FN4OS — CID 63594240

IUPAC5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCC(C)Oc1cc(Sc2ncn[nH]2)c(N)cc1F
InChIInChI=1S/C11H13FN4OS/c1-6(2)17-9-4-10(8(13)3-7(9)12)18-11-14-5-15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16)
InChIKeyVBGHETGEAVNHNY-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.46
Rot. Bonds4

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

5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 63594240) has the molecular formula C11H13FN4OS and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID63594240
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCC(C)Oc1cc(Sc2ncn[nH]2)c(N)cc1F
InChIInChI=1S/C11H13FN4OS/c1-6(2)17-9-4-10(8(13)3-7(9)12)18-11-14-5-15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16)
InChIKeyVBGHETGEAVNHNY-UHFFFAOYSA-N
XLogP2.46
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.46
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-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of 5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 63594240) is 5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is CC(C)Oc1cc(Sc2ncn[nH]2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is VBGHETGEAVNHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-6(2)17-9-4-10(8(13)3-7(9)12)18-11-14-5-15-16-11/h3-6H,13H2,1-2H3,(H,14,15,16).
What are the key properties of 5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 268.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-propan-2-yloxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 63594240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).