5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine

C21H26N6 — CID 112945733

IUPAC5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1nncc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C21H26N6/c1-26(2)15-9-14-22-21-24-20(16-23-25-21)27(19-12-7-4-8-13-19)17-18-10-5-3-6-11-18/h3-8,10-13,16H,9,14-15,17H2,1-2H3,(H,22,24,25)
InChIKeyMFCOCAIAMFTGKE-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.57
Rot. Bonds9

About 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine

5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112945733) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112945733
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1nncc(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C21H26N6/c1-26(2)15-9-14-22-21-24-20(16-23-25-21)27(19-12-7-4-8-13-19)17-18-10-5-3-6-11-18/h3-8,10-13,16H,9,14-15,17H2,1-2H3,(H,22,24,25)
InChIKeyMFCOCAIAMFTGKE-UHFFFAOYSA-N
XLogP3.57
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-N-benzyl-3-N-butyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112940224
3-N-[3-(dimethylamino)propyl]-5-N-ethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112945679
5-N-benzyl-3-N-[(4-fluorophenyl)methyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112950148
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
5-N-benzyl-3-N-(2-methylphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961909
5-N-benzyl-3-N,3-N-diethyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958395
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis(2-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 56647766
4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine
CID 112887748
5-N-ethyl-3-N-[(3-methylphenyl)methyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112948446
5-N-ethyl-3-N-[(2-methoxyphenyl)methyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112950941
5-N-(2-tert-butylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945686
5-N-[3-(dimethylamino)propyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945423

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112945733) is 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine is CN(C)CCCNc1nncc(N(Cc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is MFCOCAIAMFTGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-26(2)15-9-14-22-21-24-20(16-23-25-21)27(19-12-7-4-8-13-19)17-18-10-5-3-6-11-18/h3-8,10-13,16H,9,14-15,17H2,1-2H3,(H,22,24,25).
What are the key properties of 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine?
5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 362.48 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-3-N-[3-(dimethylamino)propyl]-5-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).