6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one

C20H30N5O2+ — CID 135780917

IUPAC6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NC3CC(C)(C)[NH2+]C(C)(C)C3)[nH]c2=O)cc1
InChIInChI=1S/C20H29N5O2/c1-19(2)11-14(12-20(3,4)25-19)21-18-22-17(26)16(23-24-18)10-13-6-8-15(27-5)9-7-13/h6-9,14,25H,10-12H2,1-5H3,(H2,21,22,24,26)/p+1
InChIKeyXXDXODIQKZSFRN-UHFFFAOYSA-O
MW372.49 g/mol
LogP1.46
Rot. Bonds5

About 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one

6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one (PubChem CID 135780917) has the molecular formula C20H30N5O2+ and a molecular weight of 372.49 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one
PubChem CID135780917
Molecular FormulaC20H30N5O2+
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC Name6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NC3CC(C)(C)[NH2+]C(C)(C)C3)[nH]c2=O)cc1
InChIInChI=1S/C20H29N5O2/c1-19(2)11-14(12-20(3,4)25-19)21-18-22-17(26)16(23-24-18)10-13-6-8-15(27-5)9-7-13/h6-9,14,25H,10-12H2,1-5H3,(H2,21,22,24,26)/p+1
InChIKeyXXDXODIQKZSFRN-UHFFFAOYSA-O
XLogP1.46
TPSA96.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-chlorophenyl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136683773
3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089
6-[(4-methoxyphenyl)methyl]-3-(4-propoxyanilino)-4H-1,2,4-triazin-5-one
CID 136778780
6-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethylamino]-4H-1,2,4-triazin-5-one
CID 136780260
3-(azepan-1-yl)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779789
3-[3-(diethylamino)propylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779931
3-(3-hydroxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136779562
6-[(4-methoxyphenyl)methyl]-3-[4-(2-methylpropoxy)anilino]-4H-1,2,4-triazin-5-one
CID 136778867
3-[2-(cyclohexen-1-yl)ethylamino]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136780178
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561070
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
2-(4-methoxyphenoxy)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetamide
CID 4085984

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one (CID 135780917) is 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(NC3CC(C)(C)[NH2+]C(C)(C)C3)[nH]c2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one?
The InChIKey is XXDXODIQKZSFRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29N5O2/c1-19(2)11-14(12-20(3,4)25-19)21-18-22-17(26)16(23-24-18)10-13-6-8-15(27-5)9-7-13/h6-9,14,25H,10-12H2,1-5H3,(H2,21,22,24,26)/p+1.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one?
6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one has a molecular weight of 372.49 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-3-[(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135780917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).