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

C20H21ClN6 — CID 112955407

IUPAC3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine
SMILESClc1cccc(Nc2cnnc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C20H21ClN6/c21-17-7-4-8-18(13-17)23-19-14-22-25-20(24-19)27-11-9-26(10-12-27)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,23,24,25)
InChIKeyODJCIPUMFVDJDJ-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.59
Rot. Bonds5

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

3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine (PubChem CID 112955407) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine
PubChem CID112955407
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine
SMILESClc1cccc(Nc2cnnc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C20H21ClN6/c21-17-7-4-8-18(13-17)23-19-14-22-25-20(24-19)27-11-9-26(10-12-27)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,23,24,25)
InChIKeyODJCIPUMFVDJDJ-UHFFFAOYSA-N
XLogP3.59
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112955393
N-phenyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955539
3-(4-ethylpiperazin-1-yl)-N-(3-fluorophenyl)-1,2,4-triazin-5-amine
CID 112946446
3-(4-benzylpiperazin-1-yl)-N-cyclohexyl-1,2,4-triazin-5-amine
CID 112942226
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
3-[4-(3-methylphenyl)piperazin-1-yl]-N-phenyl-1,2,4-triazin-5-amine
CID 112957281
N-(3-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942079
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenyl-1,2,4-triazin-5-amine
CID 112955680
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine (CID 112955407) is 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine is Clc1cccc(Nc2cnnc(N3CCN(Cc4ccccc4)CC3)n2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine?
The InChIKey is ODJCIPUMFVDJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6/c21-17-7-4-8-18(13-17)23-19-14-22-25-20(24-19)27-11-9-26(10-12-27)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,23,24,25).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine?
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine has a molecular weight of 380.88 g/mol, XLogP of 3.59, 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-chlorophenyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112955407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).