3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one

C19H23N5O2 — CID 171545313

IUPAC3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one
SMILESCC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c(=O)n2C)c(O)c1
InChIInChI=1S/C19H23N5O2/c1-4-6-13-8-9-15(16(25)11-13)18-22-21-17(19(26)24(18)3)20-14-7-5-10-23(2)12-14/h8-9,11,14,25H,5,7,10,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyZBMPHSPGROXOHX-CQSZACIVSA-N
MW353.43 g/mol
LogP1.43
Rot. Bonds3

About 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one

3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one (PubChem CID 171545313) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one
PubChem CID171545313
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one
SMILESCC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c(=O)n2C)c(O)c1
InChIInChI=1S/C19H23N5O2/c1-4-6-13-8-9-15(16(25)11-13)18-22-21-17(19(26)24(18)3)20-14-7-5-10-23(2)12-14/h8-9,11,14,25H,5,7,10,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyZBMPHSPGROXOHX-CQSZACIVSA-N
XLogP1.43
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one
CID 177304697
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-chloro-2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 170381656
3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
CID 174217838
3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
CID 174266714
3-hydroxy-4-[1-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-7-yl]benzonitrile
CID 174266635
5-ethynyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 168973541
2-[4-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-methylsulfonylphenol
CID 170442521
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one
CID 166125195
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]-6-methylsulfonylphthalazin-1-yl]phenol
CID 175368051
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]thieno[3,4-d]pyridazin-1-yl]phenol
CID 166460066

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one (CID 171545313) is 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one is CC#Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c(=O)n2C)c(O)c1.
What is the InChIKey of 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one?
The InChIKey is ZBMPHSPGROXOHX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-4-6-13-8-9-15(16(25)11-13)18-22-21-17(19(26)24(18)3)20-14-7-5-10-23(2)12-14/h8-9,11,14,25H,5,7,10,12H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one?
3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one has a molecular weight of 353.43 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one is sourced from PubChem (CID 171545313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).