5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine

C13H15FN4OS — CID 47023523

IUPAC5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine
SMILESC=CCn1c(N)nnc1SCc1cc(F)ccc1OC
InChIInChI=1S/C13H15FN4OS/c1-3-6-18-12(15)16-17-13(18)20-8-9-7-10(14)4-5-11(9)19-2/h3-5,7H,1,6,8H2,2H3,(H2,15,16)
InChIKeyXPLHRAOQRXCAGJ-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.49
Rot. Bonds6

About 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine

5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine (PubChem CID 47023523) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine
PubChem CID47023523
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine
SMILESC=CCn1c(N)nnc1SCc1cc(F)ccc1OC
InChIInChI=1S/C13H15FN4OS/c1-3-6-18-12(15)16-17-13(18)20-8-9-7-10(14)4-5-11(9)19-2/h3-5,7H,1,6,8H2,2H3,(H2,15,16)
InChIKeyXPLHRAOQRXCAGJ-UHFFFAOYSA-N
XLogP2.49
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine (CID 47023523) is 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine is C=CCn1c(N)nnc1SCc1cc(F)ccc1OC.
What is the InChIKey of 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine?
The InChIKey is XPLHRAOQRXCAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-3-6-18-12(15)16-17-13(18)20-8-9-7-10(14)4-5-11(9)19-2/h3-5,7H,1,6,8H2,2H3,(H2,15,16).
What are the key properties of 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine?
5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine has a molecular weight of 294.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 47023523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).