3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one

C17H23N5OS — CID 163600924

IUPAC3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(S)c(Cn2c(N3CCC[C@@H](N)C3)nnc(C)c2=O)c1
InChIInChI=1S/C17H23N5OS/c1-11-5-6-15(24)13(8-11)9-22-16(23)12(2)19-20-17(22)21-7-3-4-14(18)10-21/h5-6,8,14,24H,3-4,7,9-10,18H2,1-2H3/t14-/m1/s1
InChIKeyGXODNTZPODRTHY-CQSZACIVSA-N
MW345.47 g/mol
LogP1.52
Rot. Bonds3

About 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one

3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 163600924) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one
PubChem CID163600924
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one
SMILESCc1ccc(S)c(Cn2c(N3CCC[C@@H](N)C3)nnc(C)c2=O)c1
InChIInChI=1S/C17H23N5OS/c1-11-5-6-15(24)13(8-11)9-22-16(23)12(2)19-20-17(22)21-7-3-4-14(18)10-21/h5-6,8,14,24H,3-4,7,9-10,18H2,1-2H3/t14-/m1/s1
InChIKeyGXODNTZPODRTHY-CQSZACIVSA-N
XLogP1.52
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one with MolForge

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Related Compounds

2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile
CID 129127760
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 163535688
3-[[2-(aminomethyl)phenyl]methyl]-2-(3-aminopiperidin-1-yl)imidazo[2,1-f][1,2,4]triazin-4-one
CID 11674757
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 57425454
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzenesulfonamide
CID 86301498
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one (CID 163600924) is 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one is Cc1ccc(S)c(Cn2c(N3CCC[C@@H](N)C3)nnc(C)c2=O)c1.
What is the InChIKey of 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is GXODNTZPODRTHY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-11-5-6-15(24)13(8-11)9-22-16(23)12(2)19-20-17(22)21-7-3-4-14(18)10-21/h5-6,8,14,24H,3-4,7,9-10,18H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one?
3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 345.47 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 163600924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).