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

C20H23N5O — CID 112949388

IUPAC3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C20H23N5O/c1-25(15-17-6-4-3-5-7-17)20-23-19(14-22-24-20)21-13-12-16-8-10-18(26-2)11-9-16/h3-11,14H,12-13,15H2,1-2H3,(H,21,23,24)
InChIKeyIFGDRQWMLZNQFJ-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.17
Rot. Bonds8

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

3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112949388) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112949388
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2cnnc(N(C)Cc3ccccc3)n2)cc1
InChIInChI=1S/C20H23N5O/c1-25(15-17-6-4-3-5-7-17)20-23-19(14-22-24-20)21-13-12-16-8-10-18(26-2)11-9-16/h3-11,14H,12-13,15H2,1-2H3,(H,21,23,24)
InChIKeyIFGDRQWMLZNQFJ-UHFFFAOYSA-N
XLogP3.17
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine with MolForge

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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-(4-methoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949471
3-N-ethyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112954374
3-N-benzyl-5-N-tert-butyl-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949416
5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112956125
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
3-N-(2-ethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954372
5-N-[2-(4-methoxyphenyl)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950891
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine
CID 112952831
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112954337
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine (CID 112949388) is 3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine is COc1ccc(CCNc2cnnc(N(C)Cc3ccccc3)n2)cc1.
What is the InChIKey of 3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is IFGDRQWMLZNQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-25(15-17-6-4-3-5-7-17)20-23-19(14-22-24-20)21-13-12-16-8-10-18(26-2)11-9-16/h3-11,14H,12-13,15H2,1-2H3,(H,21,23,24).
What are the key properties of 3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 349.44 g/mol, XLogP of 3.17, 8 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-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).