3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

C22H26N6 — CID 112948496

IUPAC3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(CNc2nncc(Nc3ccc(N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C22H26N6/c1-17-6-5-7-18(14-17)15-23-22-26-21(16-24-27-22)25-19-8-10-20(11-9-19)28-12-3-2-4-13-28/h5-11,14,16H,2-4,12-13,15H2,1H3,(H2,23,25,26,27)
InChIKeyFAWRFKSUVVNIDT-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.53
Rot. Bonds6

About 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112948496) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112948496
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cccc(CNc2nncc(Nc3ccc(N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C22H26N6/c1-17-6-5-7-18(14-17)15-23-22-26-21(16-24-27-22)25-19-8-10-20(11-9-19)28-12-3-2-4-13-28/h5-11,14,16H,2-4,12-13,15H2,1H3,(H2,23,25,26,27)
InChIKeyFAWRFKSUVVNIDT-UHFFFAOYSA-N
XLogP4.53
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112916171
5-N-(3,5-dimethylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948441
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112948261
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432
3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945729
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948395
5-N-(2,5-dimethylphenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963176
5-N-(3-methoxyphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948471
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742
3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964111

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112948496) is 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cccc(CNc2nncc(Nc3ccc(N4CCCCC4)cc3)n2)c1.
What is the InChIKey of 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is FAWRFKSUVVNIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-17-6-5-7-18(14-17)15-23-22-26-21(16-24-27-22)25-19-8-10-20(11-9-19)28-12-3-2-4-13-28/h5-11,14,16H,2-4,12-13,15H2,1H3,(H2,23,25,26,27).
What are the key properties of 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 374.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).