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

C16H19ClFN5O — CID 53258444

IUPAC3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Cl)c1=O
InChIInChI=1S/C16H19ClFN5O/c1-10-15(24)23(8-11-7-12(18)4-5-14(11)17)16(21-20-10)22-6-2-3-13(19)9-22/h4-5,7,13H,2-3,6,8-9,19H2,1H3/t13-/m1/s1
InChIKeySZWYZEPCYSIGMB-CYBMUJFWSA-N
MW351.81 g/mol
LogP1.72
Rot. Bonds3

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

3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 53258444) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID53258444
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC Name3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Cl)c1=O
InChIInChI=1S/C16H19ClFN5O/c1-10-15(24)23(8-11-7-12(18)4-5-14(11)17)16(21-20-10)22-6-2-3-13(19)9-22/h4-5,7,13H,2-3,6,8-9,19H2,1H3/t13-/m1/s1
InChIKeySZWYZEPCYSIGMB-CYBMUJFWSA-N
XLogP1.72
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one (CID 53258444) is 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one is Cc1nnc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2Cl)c1=O.
What is the InChIKey of 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is SZWYZEPCYSIGMB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19ClFN5O/c1-10-15(24)23(8-11-7-12(18)4-5-14(11)17)16(21-20-10)22-6-2-3-13(19)9-22/h4-5,7,13H,2-3,6,8-9,19H2,1H3/t13-/m1/s1.
What are the key properties of 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one?
3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one has a molecular weight of 351.81 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-aminopiperidin-1-yl]-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 53258444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).