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

C21H18FN5O2 — CID 46346126

IUPAC4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide
SMILESO=C(CCCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)Nc1ccccc1
InChIInChI=1S/C21H18FN5O2/c22-15-6-4-9-17(14-15)26-12-13-27-18(24-25-20(27)21(26)29)10-5-11-19(28)23-16-7-2-1-3-8-16/h1-4,6-9,12-14H,5,10-11H2,(H,23,28)
InChIKeyVVYMURASTYMJHN-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.98
Rot. Bonds6

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

4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide (PubChem CID 46346126) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide.

Molecular Properties

Compound Name4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide
PubChem CID46346126
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide
SMILESO=C(CCCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)Nc1ccccc1
InChIInChI=1S/C21H18FN5O2/c22-15-6-4-9-17(14-15)26-12-13-27-18(24-25-20(27)21(26)29)10-5-11-19(28)23-16-7-2-1-3-8-16/h1-4,6-9,12-14H,5,10-11H2,(H,23,28)
InChIKeyVVYMURASTYMJHN-UHFFFAOYSA-N
XLogP2.98
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide?
The IUPAC name of 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide (CID 46346126) is 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide.
What is the SMILES notation for 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide?
The canonical SMILES for 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide is O=C(CCCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)Nc1ccccc1.
What is the InChIKey of 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide?
The InChIKey is VVYMURASTYMJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-15-6-4-9-17(14-15)26-12-13-27-18(24-25-20(27)21(26)29)10-5-11-19(28)23-16-7-2-1-3-8-16/h1-4,6-9,12-14H,5,10-11H2,(H,23,28).
What are the key properties of 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide?
4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide has a molecular weight of 391.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylbutanamide is sourced from PubChem (CID 46346126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).