5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline

C12H15FN4OS — CID 55217835

IUPAC5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(Sc2nncn2C)c(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-7(2)18-10-5-11(9(14)4-8(10)13)19-12-16-15-6-17(12)3/h4-7H,14H2,1-3H3
InChIKeyFPPDDYVFQNORSK-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.47
Rot. Bonds4

About 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline

5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline (PubChem CID 55217835) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline
PubChem CID55217835
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(Sc2nncn2C)c(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-7(2)18-10-5-11(9(14)4-8(10)13)19-12-16-15-6-17(12)3/h4-7H,14H2,1-3H3
InChIKeyFPPDDYVFQNORSK-UHFFFAOYSA-N
XLogP2.47
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline?
The IUPAC name of 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline (CID 55217835) is 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline is CC(C)Oc1cc(Sc2nncn2C)c(N)cc1F.
What is the InChIKey of 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline?
The InChIKey is FPPDDYVFQNORSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-7(2)18-10-5-11(9(14)4-8(10)13)19-12-16-15-6-17(12)3/h4-7H,14H2,1-3H3.
What are the key properties of 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline?
5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline has a molecular weight of 282.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 55217835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).