3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one

C18H21N5O2 — CID 177304697

IUPAC3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one
SMILES[2H]C([2H])([2H])N1CCC[C@@H](Nc2nnc(-c3ccc(C#C)cc3O)n(C)c2=O)C1
InChIInChI=1S/C18H21N5O2/c1-4-12-7-8-14(15(24)10-12)17-21-20-16(18(25)23(17)3)19-13-6-5-9-22(2)11-13/h1,7-8,10,13,24H,5-6,9,11H2,2-3H3,(H,19,20)/t13-/m1/s1/i2D3
InChIKeyOZAVUGZXQYTZOY-SZIUSNIFSA-N
MW342.42 g/mol
LogP1.04
Rot. Bonds4

About 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one

3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one (PubChem CID 177304697) has the molecular formula C18H21N5O2 and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one
PubChem CID177304697
Molecular FormulaC18H21N5O2
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one
SMILES[2H]C([2H])([2H])N1CCC[C@@H](Nc2nnc(-c3ccc(C#C)cc3O)n(C)c2=O)C1
InChIInChI=1S/C18H21N5O2/c1-4-12-7-8-14(15(24)10-12)17-21-20-16(18(25)23(17)3)19-13-6-5-9-22(2)11-13/h1,7-8,10,13,24H,5-6,9,11H2,2-3H3,(H,19,20)/t13-/m1/s1/i2D3
InChIKeyOZAVUGZXQYTZOY-SZIUSNIFSA-N
XLogP1.04
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one
CID 171545313
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid
CID 174227768
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 170022767
5-ethynyl-2-[3-[[(3R)-1-methylpiperidin-3-yl]amino]-5-propan-2-yl-1,2,4-triazin-6-yl]phenol
CID 176742573
5-ethynyl-2-[4-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 176742616
3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
CID 174217838
2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495
5-chloro-2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 170381656
3-hydroxy-4-[1-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-7-yl]benzonitrile
CID 174266635
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol
CID 175368051

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one (CID 177304697) is 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one is [2H]C([2H])([2H])N1CCC[C@@H](Nc2nnc(-c3ccc(C#C)cc3O)n(C)c2=O)C1.
What is the InChIKey of 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one?
The InChIKey is OZAVUGZXQYTZOY-SZIUSNIFSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-4-12-7-8-14(15(24)10-12)17-21-20-16(18(25)23(17)3)19-13-6-5-9-22(2)11-13/h1,7-8,10,13,24H,5-6,9,11H2,2-3H3,(H,19,20)/t13-/m1/s1/i2D3.
What are the key properties of 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one?
3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one has a molecular weight of 342.42 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one is sourced from PubChem (CID 177304697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).