5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

C13H17FN4OS — CID 63089752

IUPAC5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCOc1ccc(F)cc1
InChIInChI=1S/C13H17FN4OS/c1-9(2)18-12(15)16-17-13(18)20-8-7-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,15,16)
InChIKeyJVIGTSTVUVNFBC-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.75
Rot. Bonds6

About 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 63089752) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID63089752
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCOc1ccc(F)cc1
InChIInChI=1S/C13H17FN4OS/c1-9(2)18-12(15)16-17-13(18)20-8-7-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,15,16)
InChIKeyJVIGTSTVUVNFBC-UHFFFAOYSA-N
XLogP2.75
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 63089752) is 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCCOc1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is JVIGTSTVUVNFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-9(2)18-12(15)16-17-13(18)20-8-7-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,15,16).
What are the key properties of 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 296.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 63089752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).