[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C13H17FN4OS — CID 63313631

IUPAC[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCOc1ccccc1F
InChIInChI=1S/C13H17FN4OS/c1-2-18-12(9-15)16-17-13(18)20-8-7-19-11-6-4-3-5-10(11)14/h3-6H,2,7-9,15H2,1H3
InChIKeyPNEQJUJYWJSFII-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.07
Rot. Bonds7

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

[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313631) has the molecular formula C13H17FN4OS and a molecular weight of 296.37 g/mol. Its IUPAC name is [4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63313631
Molecular FormulaC13H17FN4OS
Molecular Weight296.37 g/mol
Exact Mass296.11
IUPAC Name[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCOc1ccccc1F
InChIInChI=1S/C13H17FN4OS/c1-2-18-12(9-15)16-17-13(18)20-8-7-19-11-6-4-3-5-10(11)14/h3-6H,2,7-9,15H2,1H3
InChIKeyPNEQJUJYWJSFII-UHFFFAOYSA-N
XLogP2.07
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.07
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 [4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63313631) is [4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCCOc1ccccc1F.
What is the InChIKey of [4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is PNEQJUJYWJSFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4OS/c1-2-18-12(9-15)16-17-13(18)20-8-7-19-11-6-4-3-5-10(11)14/h3-6H,2,7-9,15H2,1H3.
What are the key properties of [4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 296.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).