3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one

C20H22N4O — CID 135561097

IUPAC3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(N(C)c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C20H22N4O/c1-14(2)16-11-9-15(10-12-16)13-18-19(25)21-20(23-22-18)24(3)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,21,23,25)
InChIKeyLIYKFNLFLYLINC-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.65
Rot. Bonds5

About 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561097) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561097
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(N(C)c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C20H22N4O/c1-14(2)16-11-9-15(10-12-16)13-18-19(25)21-20(23-22-18)24(3)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,21,23,25)
InChIKeyLIYKFNLFLYLINC-UHFFFAOYSA-N
XLogP3.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561208
3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561034
3-morpholin-4-yl-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561216
6-benzyl-3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135774769
6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;dimethylazanium
CID 135412190
3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one
CID 136923271
(2R)-2-[[6-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 135910078
6-benzyl-3-hydrazinyl-4H-1,2,4-triazin-5-one
CID 135408009
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(N-methylanilino)-1H-pyrimidin-6-one
CID 135846106
6-benzyl-5-oxo-4H-1,2,4-triazine-3-thiolate;diethylazanium
CID 135412192
3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135399573
6-hydroxy-5-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 23908349

Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561097) is 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is CC(C)c1ccc(Cc2nnc(N(C)c3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is LIYKFNLFLYLINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14(2)16-11-9-15(10-12-16)13-18-19(25)21-20(23-22-18)24(3)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,21,23,25).
What are the key properties of 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 334.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).