6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one

C21H24N4O3 — CID 136778867

IUPAC6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3ccc(OCC(C)C)cc3)[nH]c2=O)cc1
InChIInChI=1S/C21H24N4O3/c1-14(2)13-28-18-10-6-16(7-11-18)22-21-23-20(26)19(24-25-21)12-15-4-8-17(27-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H2,22,23,25,26)
InChIKeyOAVMGJQGJAVHNO-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.54
Rot. Bonds8

About 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one

6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 136778867) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one
PubChem CID136778867
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3ccc(OCC(C)C)cc3)[nH]c2=O)cc1
InChIInChI=1S/C21H24N4O3/c1-14(2)13-28-18-10-6-16(7-11-18)22-21-23-20(26)19(24-25-21)12-15-4-8-17(27-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H2,22,23,25,26)
InChIKeyOAVMGJQGJAVHNO-UHFFFAOYSA-N
XLogP3.54
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780
3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779562
3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089
3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561034
6-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethylamino]-4H-1,2,4-triazin-5-one
CID 136780260
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
methyl 4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561064
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561070
3-[2-(4-chlorophenyl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683773
N-[4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 135561138
3-(3,4-dimethylanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561027
6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561155

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one (CID 136778867) is 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(Nc3ccc(OCC(C)C)cc3)[nH]c2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is OAVMGJQGJAVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14(2)13-28-18-10-6-16(7-11-18)22-21-23-20(26)19(24-25-21)12-15-4-8-17(27-3)9-5-15/h4-11,14H,12-13H2,1-3H3,(H2,22,23,25,26).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one?
6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 380.45 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136778867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).