3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine

C22H26N6O — CID 112952831

IUPAC3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine
SMILESCOc1ccc(N2CCN(c3nncc(NCCc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C22H26N6O/c1-29-20-9-7-19(8-10-20)27-13-15-28(16-14-27)22-25-21(17-24-26-22)23-12-11-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H,23,25,26)
InChIKeyCWCQFNSQAWXFBB-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.86
Rot. Bonds7

About 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine

3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine (PubChem CID 112952831) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine
PubChem CID112952831
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine
SMILESCOc1ccc(N2CCN(c3nncc(NCCc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C22H26N6O/c1-29-20-9-7-19(8-10-20)27-13-15-28(16-14-27)22-25-21(17-24-26-22)23-12-11-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H,23,25,26)
InChIKeyCWCQFNSQAWXFBB-UHFFFAOYSA-N
XLogP2.86
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112954337
N-(2-phenylethyl)-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941265
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944782
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-1,2,4-triazin-5-amine
CID 112938778
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
CID 112950754
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951053
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941280
N-[2-(4-methoxyphenoxy)ethyl]-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942061
N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112961512
3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949388
N-[2-(3-methoxyphenyl)ethyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112954228
3-(4-benzylpiperazin-1-yl)-N-(3-methylbutyl)-1,2,4-triazin-5-amine
CID 112955377

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine (CID 112952831) is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine is COc1ccc(N2CCN(c3nncc(NCCc4ccccc4)n3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine?
The InChIKey is CWCQFNSQAWXFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-29-20-9-7-19(8-10-20)27-13-15-28(16-14-27)22-25-21(17-24-26-22)23-12-11-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H,23,25,26).
What are the key properties of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine?
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine has a molecular weight of 390.49 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112952831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).