3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide

C21H22N4O2 — CID 135868952

IUPAC3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
SMILESCc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H22N4O2/c1-15-6-5-9-17(14-15)20-23-21(27)18(24-25-20)10-11-19(26)22-13-12-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,22,26)(H,23,25,27)
InChIKeyBUUJLSQANIXTSB-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.43
Rot. Bonds7

About 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide

3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide (PubChem CID 135868952) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
PubChem CID135868952
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
SMILESCc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H22N4O2/c1-15-6-5-9-17(14-15)20-23-21(27)18(24-25-20)10-11-19(26)22-13-12-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,22,26)(H,23,25,27)
InChIKeyBUUJLSQANIXTSB-UHFFFAOYSA-N
XLogP2.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135872439
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868485
N-[(3-fluorophenyl)methyl]-3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872233
N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868532
3-[3-(1,3-benzodioxol-5-yl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868855
N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
CID 135868778
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135859138
3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 135868790
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135871927
3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868728
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 135859658
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide (CID 135868952) is 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide is Cc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is BUUJLSQANIXTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-6-5-9-17(14-15)20-23-21(27)18(24-25-20)10-11-19(26)22-13-12-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,22,26)(H,23,25,27).
What are the key properties of 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide?
3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 362.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 135868952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).