3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine

C18H19N5O — CID 112949471

IUPAC3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C18H19N5O/c1-23(13-14-6-4-3-5-7-14)18-21-17(12-19-22-18)20-15-8-10-16(24-2)11-9-15/h3-12H,13H2,1-2H3,(H,20,21,22)
InChIKeyURUHSBUFDZGVCD-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.26
Rot. Bonds6

About 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine

3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112949471) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112949471
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C18H19N5O/c1-23(13-14-6-4-3-5-7-14)18-21-17(12-19-22-18)20-15-8-10-16(24-2)11-9-15/h3-12H,13H2,1-2H3,(H,20,21,22)
InChIKeyURUHSBUFDZGVCD-UHFFFAOYSA-N
XLogP3.26
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-benzyl-5-N-[(4-methoxyphenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949376
3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949388
3-N-benzyl-5-N-tert-butyl-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949416
3-N-benzyl-5-N-(3,4-dimethoxyphenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951788
3-N-benzyl-5-N-(2,4-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949519
5-N-(4-methoxyphenyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958597
3-N-(4-methoxyphenyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967421
5-N-(4-phenoxyphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960998
5-N-benzyl-5-N-methyl-3-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112949336
3-(4-benzylpiperidin-1-yl)-N-(4-methoxyphenyl)-1,2,4-triazin-5-amine
CID 112960343
N-benzyl-6-(4-methoxyanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 109369513
3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112960196

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine (CID 112949471) is 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(N(C)Cc3ccccc3)n2)cc1.
What is the InChIKey of 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is URUHSBUFDZGVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-23(13-14-6-4-3-5-7-14)18-21-17(12-19-22-18)20-15-8-10-16(24-2)11-9-15/h3-12H,13H2,1-2H3,(H,20,21,22).
What are the key properties of 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 321.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-5-N-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).