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

C22H26N6O — CID 112957485

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine
SMILESCOc1ccccc1Nc1cnnc(N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C22H26N6O/c1-16-7-6-9-19(17(16)2)27-11-13-28(14-12-27)22-25-21(15-23-26-22)24-18-8-4-5-10-20(18)29-3/h4-10,15H,11-14H2,1-3H3,(H,24,25,26)
InChIKeyZZUWNBDPTQTHIX-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.57
Rot. Bonds5

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

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine (PubChem CID 112957485) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine
PubChem CID112957485
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine
SMILESCOc1ccccc1Nc1cnnc(N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C22H26N6O/c1-16-7-6-9-19(17(16)2)27-11-13-28(14-12-27)22-25-21(15-23-26-22)24-18-8-4-5-10-20(18)29-3/h4-10,15H,11-14H2,1-3H3,(H,24,25,26)
InChIKeyZZUWNBDPTQTHIX-UHFFFAOYSA-N
XLogP3.57
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112957389
1-[4-[5-(2-methoxyanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947103
N-(2,3-dimethylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112958126
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112947900
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(1-phenylethyl)-1,2,4-triazin-5-amine
CID 112948909
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 112923590
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,3-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112953282
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946068
N-(2-ethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112957650
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112923595
5-N-(2,3-dimethylphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963863
N-(2-bromophenyl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112946094

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine (CID 112957485) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine is COc1ccccc1Nc1cnnc(N2CCN(c3cccc(C)c3C)CC2)n1.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine?
The InChIKey is ZZUWNBDPTQTHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-16-7-6-9-19(17(16)2)27-11-13-28(14-12-27)22-25-21(15-23-26-22)24-18-8-4-5-10-20(18)29-3/h4-10,15H,11-14H2,1-3H3,(H,24,25,26).
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine has a molecular weight of 390.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methoxyphenyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112957485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).