1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

C18H16FN5 — CID 15990104

IUPAC1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCCc1nnc2c(NCc3ccc(F)cc3)nc3ccccc3n12
InChIInChI=1S/C18H16FN5/c1-2-16-22-23-18-17(20-11-12-7-9-13(19)10-8-12)21-14-5-3-4-6-15(14)24(16)18/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyHICQECYRFDYDGI-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.59
Rot. Bonds4

About 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (PubChem CID 15990104) has the molecular formula C18H16FN5 and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
PubChem CID15990104
Molecular FormulaC18H16FN5
Molecular Weight321.36 g/mol
Exact Mass321.14
IUPAC Name1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
SMILESCCc1nnc2c(NCc3ccc(F)cc3)nc3ccccc3n12
InChIInChI=1S/C18H16FN5/c1-2-16-22-23-18-17(20-11-12-7-9-13(19)10-8-12)21-14-5-3-4-6-15(14)24(16)18/h3-10H,2,11H2,1H3,(H,20,21)
InChIKeyHICQECYRFDYDGI-UHFFFAOYSA-N
XLogP3.59
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The IUPAC name of 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine (CID 15990104) is 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine.
What is the SMILES notation for 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The canonical SMILES for 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is CCc1nnc2c(NCc3ccc(F)cc3)nc3ccccc3n12.
What is the InChIKey of 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
The InChIKey is HICQECYRFDYDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5/c1-2-16-22-23-18-17(20-11-12-7-9-13(19)10-8-12)21-14-5-3-4-6-15(14)24(16)18/h3-10H,2,11H2,1H3,(H,20,21).
What are the key properties of 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine?
1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine has a molecular weight of 321.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine is sourced from PubChem (CID 15990104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).