3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine

C21H26N6 — CID 112947851

IUPAC3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(NCc3ccccc3)n2)c(C)c1
InChIInChI=1S/C21H26N6/c1-4-27(5-2)18-11-12-19(16(3)13-18)24-20-15-23-26-21(25-20)22-14-17-9-7-6-8-10-17/h6-13,15H,4-5,14H2,1-3H3,(H2,22,24,25,26)
InChIKeyRWDJQTPRZHEXJL-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.38
Rot. Bonds8

About 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine

3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112947851) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112947851
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(NCc3ccccc3)n2)c(C)c1
InChIInChI=1S/C21H26N6/c1-4-27(5-2)18-11-12-19(16(3)13-18)24-20-15-23-26-21(25-20)22-14-17-9-7-6-8-10-17/h6-13,15H,4-5,14H2,1-3H3,(H2,22,24,25,26)
InChIKeyRWDJQTPRZHEXJL-UHFFFAOYSA-N
XLogP4.38
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.38
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

5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948862
3-N-benzyl-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947761
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950013
5-N-[4-(diethylamino)-2-methylphenyl]-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967184
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
3-N-benzyl-5-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947766
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943468
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890511
5-N-(2,4-dimethylphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952684
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963087
5-N-(4-chloro-2-methylphenyl)-3-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948462
3-N-benzyl-5-N,5-N-diethyl-1,2,4-triazine-3,5-diamine
CID 112947736

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine (CID 112947851) is 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine is CCN(CC)c1ccc(Nc2cnnc(NCc3ccccc3)n2)c(C)c1.
What is the InChIKey of 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is RWDJQTPRZHEXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-4-27(5-2)18-11-12-19(16(3)13-18)24-20-15-23-26-21(25-20)22-14-17-9-7-6-8-10-17/h6-13,15H,4-5,14H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 362.48 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112947851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).