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

C25H27N5O3 — CID 50795999

IUPAC4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CNC(=O)CCCc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)c1
InChIInChI=1S/C25H27N5O3/c1-17-12-18(2)14-20(13-17)29-10-11-30-22(27-28-24(30)25(29)32)8-5-9-23(31)26-16-19-6-4-7-21(15-19)33-3/h4,6-7,10-15H,5,8-9,16H2,1-3H3,(H,26,31)
InChIKeyQDCAHPOGJGTZTR-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.14
Rot. Bonds8

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

4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 50795999) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID50795999
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CNC(=O)CCCc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)c1
InChIInChI=1S/C25H27N5O3/c1-17-12-18(2)14-20(13-17)29-10-11-30-22(27-28-24(30)25(29)32)8-5-9-23(31)26-16-19-6-4-7-21(15-19)33-3/h4,6-7,10-15H,5,8-9,16H2,1-3H3,(H,26,31)
InChIKeyQDCAHPOGJGTZTR-UHFFFAOYSA-N
XLogP3.14
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 20949103
N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 50795893
N-[(4-methoxyphenyl)methyl]-3-[7-(4-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
CID 20949152
N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 46346128
N-[(4-methoxyphenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806288
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733
7-(3,5-dimethylphenyl)-3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 46341287
N-[(3-methoxyphenyl)methyl]-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904713
3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide
CID 46341246
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-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 46341423

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide (CID 50795999) is 4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CNC(=O)CCCc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)c1.
What is the InChIKey of 4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is QDCAHPOGJGTZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-12-18(2)14-20(13-17)29-10-11-30-22(27-28-24(30)25(29)32)8-5-9-23(31)26-16-19-6-4-7-21(15-19)33-3/h4,6-7,10-15H,5,8-9,16H2,1-3H3,(H,26,31).
What are the key properties of 4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide?
4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 445.52 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 50795999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).