N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine

C19H18N4O2 — CID 53155981

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-12-3-6-15(7-4-12)19-21-18(13(2)22-23-19)20-10-14-5-8-16-17(9-14)25-11-24-16/h3-9H,10-11H2,1-2H3,(H,20,21,23)
InChIKeyWXXKCODSALMADN-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.50
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine (PubChem CID 53155981) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine
PubChem CID53155981
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine
SMILESCc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H18N4O2/c1-12-3-6-15(7-4-12)19-21-18(13(2)22-23-19)20-10-14-5-8-16-17(9-14)25-11-24-16/h3-9H,10-11H2,1-2H3,(H,20,21,23)
InChIKeyWXXKCODSALMADN-UHFFFAOYSA-N
XLogP3.50
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine (CID 53155981) is N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine is Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine?
The InChIKey is WXXKCODSALMADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-12-3-6-15(7-4-12)19-21-18(13(2)22-23-19)20-10-14-5-8-16-17(9-14)25-11-24-16/h3-9H,10-11H2,1-2H3,(H,20,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine has a molecular weight of 334.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylphenyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 53155981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).