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

C16H19ClFN5O — CID 67251732

IUPAC3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(N2CCCC(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
InChIKeySZWYZEPCYSIGMB-UHFFFAOYSA-N
MW351.81 g/mol
LogP1.72
Rot. Bonds3

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

3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one (PubChem CID 67251732) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is 3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one
PubChem CID67251732
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC Name3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(N2CCCC(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
InChIKeySZWYZEPCYSIGMB-UHFFFAOYSA-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

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Related Compounds

6-[3-(R)-Aminopiperidin-1-yl]-1-(2-chloro-3,6-difluorobenzyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 11176598
6-[3 (R)-Amino-piperidin-1-yl]-1-(2-chloro-5-fluoro-benzyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 11303089
6-[3 (R)-Amino-piperidin-1-yl]-1-(2-chloro-4-fluoro-benzyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 11314596
2-[3-(2-chloro-4-fluorobenzyl)-2-oxotetrahydropyrimidin-1(2H)-yl]-N-(4-methylcyclohexyl)acetamide
CID 3239880
2-[[2-(2-Chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]amino]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 16290707
N-butyl-2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]acetamide
CID 20968798
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-cyclohexylacetamide
CID 20968805
6-(3-Aminopiperidin-1-yl)-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
CID 11199424
6-(3-Aminopiperidin-1-yl)-1-[(2-chloro-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
CID 11394485
(R)-3-(3-aminopiperidin-1-yl)-4-(2-chloro-5-fluorobenzyl)-6-methyl-1,2,4-triazin-5(4H)-one
CID 53258444
(R)-tert-butyl 1-(4-(2-chloro-5-fluorobenzyl)-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)piperidin-3-ylcarbamate
CID 58328537
6-(3-Aminopiperidin-1-yl)-1-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
CID 66673024

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one (CID 67251732) is 3-(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-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one is Cc1nnc(N2CCCC(N)C2)n(Cc2cc(F)ccc2Cl)c1=O.
What is the InChIKey of 3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one?
The InChIKey is SZWYZEPCYSIGMB-UHFFFAOYSA-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.
What are the key properties of 3-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one?
3-(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-(3-aminopiperidin-1-yl)-4-[(2-chloro-5-fluorophenyl)methyl]-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 67251732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).