1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine

C22H27N7 — CID 112955359

IUPAC1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2nncc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H27N7/c1-27(2)20-10-8-19(9-11-20)24-22-25-21(16-23-26-22)29-14-12-28(13-15-29)17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25,26)
InChIKeyCWARFNUTQHHUER-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.00
Rot. Bonds6

About 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 112955359) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID112955359
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2nncc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H27N7/c1-27(2)20-10-8-19(9-11-20)24-22-25-21(16-23-26-22)29-14-12-28(13-15-29)17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25,26)
InChIKeyCWARFNUTQHHUER-UHFFFAOYSA-N
XLogP3.00
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)-1,2,4-triazin-3-amine
CID 112955328
5-(4-ethylpiperazin-1-yl)-N-(4-phenoxyphenyl)-1,2,4-triazin-3-amine
CID 112946268
5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine
CID 112955348
5-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-3-amine
CID 112945843
5-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-1,2,4-triazin-3-amine
CID 112943516
5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950042
N-phenyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941887
N-(4-tert-butylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955475
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
5-(azepan-1-yl)-N-(4-ethylphenyl)-1,2,4-triazin-3-amine
CID 112961261
4-(4-benzylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112896286

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine (CID 112955359) is 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine is CN(C)c1ccc(Nc2nncc(N3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is CWARFNUTQHHUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7/c1-27(2)20-10-8-19(9-11-20)24-22-25-21(16-23-26-22)29-14-12-28(13-15-29)17-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25,26).
What are the key properties of 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 389.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 112955359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).