N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide

C22H24FN5O2 — CID 45106928

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
SMILESO=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCCC1=CCCCC1
InChIInChI=1S/C22H24FN5O2/c23-17-7-4-8-18(15-17)27-13-14-28-19(25-26-21(28)22(27)30)9-10-20(29)24-12-11-16-5-2-1-3-6-16/h4-5,7-8,13-15H,1-3,6,9-12H2,(H,24,29)
InChIKeyLUQLAIAQKNTRFI-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.96
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide (PubChem CID 45106928) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
PubChem CID45106928
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
SMILESO=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCCC1=CCCCC1
InChIInChI=1S/C22H24FN5O2/c23-17-7-4-8-18(15-17)27-13-14-28-19(25-26-21(28)22(27)30)9-10-20(29)24-12-11-16-5-2-1-3-6-16/h4-5,7-8,13-15H,1-3,6,9-12H2,(H,24,29)
InChIKeyLUQLAIAQKNTRFI-UHFFFAOYSA-N
XLogP2.96
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.96
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 N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide (CID 45106928) is N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide is O=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?
The InChIKey is LUQLAIAQKNTRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c23-17-7-4-8-18(15-17)27-13-14-28-19(25-26-21(28)22(27)30)9-10-20(29)24-12-11-16-5-2-1-3-6-16/h4-5,7-8,13-15H,1-3,6,9-12H2,(H,24,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide has a molecular weight of 409.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide is sourced from PubChem (CID 45106928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).