N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide

C23H22FN5O2 — CID 46346128

IUPACN-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
SMILESCc1cc(C)cc(NC(=O)CCCc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)c1
InChIInChI=1S/C23H22FN5O2/c1-15-11-16(2)13-18(12-15)25-21(30)8-4-7-20-26-27-22-23(31)28(9-10-29(20)22)19-6-3-5-17(24)14-19/h3,5-6,9-14H,4,7-8H2,1-2H3,(H,25,30)
InChIKeyDANCHENMJVXGBT-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.60
Rot. Bonds6

About N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide

N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide (PubChem CID 46346128) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
PubChem CID46346128
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
SMILESCc1cc(C)cc(NC(=O)CCCc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)c1
InChIInChI=1S/C23H22FN5O2/c1-15-11-16(2)13-18(12-15)25-21(30)8-4-7-20-26-27-22-23(31)28(9-10-29(20)22)19-6-3-5-17(24)14-19/h3,5-6,9-14H,4,7-8H2,1-2H3,(H,25,30)
InChIKeyDANCHENMJVXGBT-UHFFFAOYSA-N
XLogP3.60
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 20960987
4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 20960975
3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide
CID 46341246
N-(3-chloro-4-methoxyphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 50795805
(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 94079577
N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 50795835
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 94079630
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-propan-2-ylbutanamide
CID 94079642
3-[7-(3,4-dimethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-phenylpropanamide
CID 46341308
4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 50795999
N-[(4-chlorophenyl)methyl]-4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 46346157
N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3,3-dimethylbutanamide
CID 50795844

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide (CID 46346128) is N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide is Cc1cc(C)cc(NC(=O)CCCc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?
The InChIKey is DANCHENMJVXGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-15-11-16(2)13-18(12-15)25-21(30)8-4-7-20-26-27-22-23(31)28(9-10-29(20)22)19-6-3-5-17(24)14-19/h3,5-6,9-14H,4,7-8H2,1-2H3,(H,25,30).
What are the key properties of N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide?
N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide has a molecular weight of 419.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide is sourced from PubChem (CID 46346128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).