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

C18H17N5O2 — CID 112949343

IUPAC3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(Cc1ccccc1)c1cnnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H17N5O2/c1-23(11-13-5-3-2-4-6-13)17-10-19-22-18(21-17)20-14-7-8-15-16(9-14)25-12-24-15/h2-10H,11-12H2,1H3,(H,20,21,22)
InChIKeyDAEVQGRDBADPQM-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.98
Rot. Bonds5

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

3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112949343) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112949343
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCN(Cc1ccccc1)c1cnnc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H17N5O2/c1-23(11-13-5-3-2-4-6-13)17-10-19-22-18(21-17)20-14-7-8-15-16(9-14)25-12-24-15/h2-10H,11-12H2,1H3,(H,20,21,22)
InChIKeyDAEVQGRDBADPQM-UHFFFAOYSA-N
XLogP2.98
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine
CID 112890926
5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961708
5-N-benzyl-3-N-(2-ethylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949278
5-N-benzyl-5-N-methyl-3-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112949336
5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112949333
5-N-benzyl-3-N-(4-chloro-2-methylphenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949296
3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine
CID 112940816
N-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-2-methylpyrimidine-4-carboxamide
CID 109369426
3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965305
5-N-benzyl-3-N-(3,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112959444
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945921

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine (CID 112949343) is 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine is CN(Cc1ccccc1)c1cnnc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is DAEVQGRDBADPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-23(11-13-5-3-2-4-6-13)17-10-19-22-18(21-17)20-14-7-8-15-16(9-14)25-12-24-15/h2-10H,11-12H2,1H3,(H,20,21,22).
What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 335.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).