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

C21H23ClN6 — CID 112955348

IUPAC5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine
SMILESCc1cc(Cl)ccc1Nc1nncc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H23ClN6/c1-16-13-18(22)7-8-19(16)24-21-25-20(14-23-26-21)28-11-9-27(10-12-28)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,24,25,26)
InChIKeyHMRDAPRUWXJAFU-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.90
Rot. Bonds5

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

5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine (PubChem CID 112955348) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine
PubChem CID112955348
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine
SMILESCc1cc(Cl)ccc1Nc1nncc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H23ClN6/c1-16-13-18(22)7-8-19(16)24-21-25-20(14-23-26-21)28-11-9-27(10-12-28)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,24,25,26)
InChIKeyHMRDAPRUWXJAFU-UHFFFAOYSA-N
XLogP3.90
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)-1,2,4-triazin-3-amine
CID 112955328
1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 112955359
N-(5-chloro-2-methylphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957603
N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958061
5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949296
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
4-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidin-2-amine
CID 112922111
N-(5-chloro-2-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953161
N-(4-bromo-2-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941199
4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine
CID 112945940
3-(4-benzylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945803

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine (CID 112955348) is 5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine is Cc1cc(Cl)ccc1Nc1nncc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine?
The InChIKey is HMRDAPRUWXJAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-16-13-18(22)7-8-19(16)24-21-25-20(14-23-26-21)28-11-9-27(10-12-28)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,24,25,26).
What are the key properties of 5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine?
5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine has a molecular weight of 394.91 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112955348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).