N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide

C25H20N6O3 — CID 162661385

IUPACN-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1
InChIInChI=1S/C25H20N6O3/c1-34-20-13-9-17(10-14-20)24(32)27-18-11-7-16(8-12-18)21-15-30-23(22(26)28-21)29-31(25(30)33)19-5-3-2-4-6-19/h2-15H,1H3,(H2,26,28)(H,27,32)
InChIKeyVELVDAASTYCGLD-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.39
Rot. Bonds5

About N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide

N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide (PubChem CID 162661385) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide
PubChem CID162661385
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC NameN-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1
InChIInChI=1S/C25H20N6O3/c1-34-20-13-9-17(10-14-20)24(32)27-18-11-7-16(8-12-18)21-15-30-23(22(26)28-21)29-31(25(30)33)19-5-3-2-4-6-19/h2-15H,1H3,(H2,26,28)(H,27,32)
InChIKeyVELVDAASTYCGLD-UHFFFAOYSA-N
XLogP3.39
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide (CID 162661385) is N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)cc1.
What is the InChIKey of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide?
The InChIKey is VELVDAASTYCGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-34-20-13-9-17(10-14-20)24(32)27-18-11-7-16(8-12-18)21-15-30-23(22(26)28-21)29-31(25(30)33)19-5-3-2-4-6-19/h2-15H,1H3,(H2,26,28)(H,27,32).
What are the key properties of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide?
N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide has a molecular weight of 452.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 162661385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).