6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C17H19ClFN5O2 — CID 69481630

IUPAC6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1cn2c(=O)[nH]nc2c(NCCOc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C17H19ClFN5O2/c1-17(2,3)13-9-24-15(22-23-16(24)25)14(21-13)20-6-7-26-10-4-5-11(18)12(19)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)(H,23,25)
InChIKeyCBBRFPYHTQFPIP-UHFFFAOYSA-N
MW379.82 g/mol
LogP3.00
Rot. Bonds5

About 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 69481630) has the molecular formula C17H19ClFN5O2 and a molecular weight of 379.82 g/mol. Its IUPAC name is 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID69481630
Molecular FormulaC17H19ClFN5O2
Molecular Weight379.82 g/mol
Exact Mass379.12
IUPAC Name6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1cn2c(=O)[nH]nc2c(NCCOc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C17H19ClFN5O2/c1-17(2,3)13-9-24-15(22-23-16(24)25)14(21-13)20-6-7-26-10-4-5-11(18)12(19)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)(H,23,25)
InChIKeyCBBRFPYHTQFPIP-UHFFFAOYSA-N
XLogP3.00
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 53.00
H-Bond Donors ≤ 52
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 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 69481630) is 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)c1cn2c(=O)[nH]nc2c(NCCOc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is CBBRFPYHTQFPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O2/c1-17(2,3)13-9-24-15(22-23-16(24)25)14(21-13)20-6-7-26-10-4-5-11(18)12(19)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)(H,23,25).
What are the key properties of 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 379.82 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-[2-(4-chloro-3-fluorophenoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 69481630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).