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

C12H15FN4OS — CID 63594400

IUPAC5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline
SMILESCCCOc1cc(Sc2nncn2C)c(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-3-4-18-10-6-11(9(14)5-8(10)13)19-12-16-15-7-17(12)2/h5-7H,3-4,14H2,1-2H3
InChIKeyUVUWEBWQBMKIMD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.48
Rot. Bonds5

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

5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline (PubChem CID 63594400) 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-propoxyaniline.

Molecular Properties

Compound Name5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline
PubChem CID63594400
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline
SMILESCCCOc1cc(Sc2nncn2C)c(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-3-4-18-10-6-11(9(14)5-8(10)13)19-12-16-15-7-17(12)2/h5-7H,3-4,14H2,1-2H3
InChIKeyUVUWEBWQBMKIMD-UHFFFAOYSA-N
XLogP2.48
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.48
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-propoxyaniline?
The IUPAC name of 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline (CID 63594400) is 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline.
What is the SMILES notation for 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline?
The canonical SMILES for 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline is CCCOc1cc(Sc2nncn2C)c(N)cc1F.
What is the InChIKey of 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline?
The InChIKey is UVUWEBWQBMKIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-3-4-18-10-6-11(9(14)5-8(10)13)19-12-16-15-7-17(12)2/h5-7H,3-4,14H2,1-2H3.
What are the key properties of 5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline?
5-fluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propoxyaniline has a molecular weight of 282.34 g/mol, XLogP of 2.48, 5 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-propoxyaniline is sourced from PubChem (CID 63594400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).