5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine

C21H21ClFN5 — CID 112960286

IUPAC5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(Nc2nncc(N3CCC(Cc4ccccc4)CC3)n2)cc1Cl
InChIInChI=1S/C21H21ClFN5/c22-18-13-17(6-7-19(18)23)25-21-26-20(14-24-27-21)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,25,26,27)
InChIKeyGRKQUGRJCYDBGT-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.87
Rot. Bonds5

About 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine

5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine (PubChem CID 112960286) has the molecular formula C21H21ClFN5 and a molecular weight of 397.89 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine
PubChem CID112960286
Molecular FormulaC21H21ClFN5
Molecular Weight397.89 g/mol
Exact Mass397.15
IUPAC Name5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(Nc2nncc(N3CCC(Cc4ccccc4)CC3)n2)cc1Cl
InChIInChI=1S/C21H21ClFN5/c22-18-13-17(6-7-19(18)23)25-21-26-20(14-24-27-21)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,25,26,27)
InChIKeyGRKQUGRJCYDBGT-UHFFFAOYSA-N
XLogP4.87
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950640
4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946583
N-(3,4-dichlorophenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942728
N-(4-chlorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957601
5-(4-benzylpiperidin-1-yl)-N-(furan-2-ylmethyl)-1,2,4-triazin-3-amine
CID 112947401
5-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112951205
N-(3-chloro-4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrimidin-2-amine
CID 112896431
N-(3,4-difluorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941993
N-(3-chloro-4-fluorophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884544
5-(4-methylpiperidin-1-yl)-N-(4-phenylmethoxyphenyl)-1,2,4-triazin-3-amine
CID 112942710
5-(4-benzylpiperidin-1-yl)-3-chloropyridazine
CID 114478453
5-(4-benzylpiperidin-1-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112946013

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine (CID 112960286) is 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine is Fc1ccc(Nc2nncc(N3CCC(Cc4ccccc4)CC3)n2)cc1Cl.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine?
The InChIKey is GRKQUGRJCYDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5/c22-18-13-17(6-7-19(18)23)25-21-26-20(14-24-27-21)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,25,26,27).
What are the key properties of 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine?
5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine has a molecular weight of 397.89 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112960286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).