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

C24H28N4O3 — CID 135868532

IUPACN-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCc1cccc(CNC(=O)CCc2nnc(-c3cccc(OCC(C)C)c3)[nH]c2=O)c1
InChIInChI=1S/C24H28N4O3/c1-16(2)15-31-20-9-5-8-19(13-20)23-26-24(30)21(27-28-23)10-11-22(29)25-14-18-7-4-6-17(3)12-18/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,25,29)(H,26,28,30)
InChIKeyRCHSLCHVQZPRMB-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.42
Rot. Bonds9

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

N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135868532) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135868532
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCc1cccc(CNC(=O)CCc2nnc(-c3cccc(OCC(C)C)c3)[nH]c2=O)c1
InChIInChI=1S/C24H28N4O3/c1-16(2)15-31-20-9-5-8-19(13-20)23-26-24(30)21(27-28-23)10-11-22(29)25-14-18-7-4-6-17(3)12-18/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,25,29)(H,26,28,30)
InChIKeyRCHSLCHVQZPRMB-UHFFFAOYSA-N
XLogP3.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxypropyl)-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871997
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868445
3-[3-[4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135871833
N-cyclopentyl-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868535
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135871927
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135868496
3-[3-(3-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868952
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868485
3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135868513
N-[(3-fluorophenyl)methyl]-3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872233
3-[3-(3-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135871939
3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868728

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (CID 135868532) is N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is Cc1cccc(CNC(=O)CCc2nnc(-c3cccc(OCC(C)C)c3)[nH]c2=O)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is RCHSLCHVQZPRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16(2)15-31-20-9-5-8-19(13-20)23-26-24(30)21(27-28-23)10-11-22(29)25-14-18-7-4-6-17(3)12-18/h4-9,12-13,16H,10-11,14-15H2,1-3H3,(H,25,29)(H,26,28,30).
What are the key properties of N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 420.51 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135868532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).