3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine

C22H26N6 — CID 112955393

IUPAC3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(Nc2cnnc(N3CCN(Cc4ccccc4)CC3)n2)cc1C
InChIInChI=1S/C22H26N6/c1-17-8-9-20(14-18(17)2)24-21-15-23-26-22(25-21)28-12-10-27(11-13-28)16-19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,24,25,26)
InChIKeyVFKBZYWGCVWPSZ-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.55
Rot. Bonds5

About 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine

3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine (PubChem CID 112955393) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
PubChem CID112955393
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(Nc2cnnc(N3CCN(Cc4ccccc4)CC3)n2)cc1C
InChIInChI=1S/C22H26N6/c1-17-8-9-20(14-18(17)2)24-21-15-23-26-22(25-21)28-12-10-27(11-13-28)16-19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,24,25,26)
InChIKeyVFKBZYWGCVWPSZ-UHFFFAOYSA-N
XLogP3.55
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine
CID 112955407
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112957549
3-(4-benzylpiperazin-1-yl)-N-(3-methylbutyl)-1,2,4-triazin-5-amine
CID 112955377
N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112945449
2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 10203425
N-(3-chloro-4-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942109
3-(4-benzylpiperazin-1-yl)-N-cyclohexyl-1,2,4-triazin-5-amine
CID 112942226
3-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)-1,2,4-triazin-5-amine
CID 112946446
N-phenyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955539
3-(4-benzylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945803
5-(4-benzylpiperazin-1-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945981
3-[4-(3-methylphenyl)piperazin-1-yl]-N-phenyl-1,2,4-triazin-5-amine
CID 112957281

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine (CID 112955393) is 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine is Cc1ccc(Nc2cnnc(N3CCN(Cc4ccccc4)CC3)n2)cc1C.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine?
The InChIKey is VFKBZYWGCVWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-17-8-9-20(14-18(17)2)24-21-15-23-26-22(25-21)28-12-10-27(11-13-28)16-19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,24,25,26).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine?
3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine has a molecular weight of 374.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112955393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).