6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine

C10H9N5O2 — CID 57328524

IUPAC6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C10H9N5O2/c11-9-13-8(14-10(12)15-9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H4,11,12,13,14,15)
InChIKeyJTOHJHOOBJFJGW-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.43
Rot. Bonds1

About 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine

6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 57328524) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
PubChem CID57328524
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C10H9N5O2/c11-9-13-8(14-10(12)15-9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H4,11,12,13,14,15)
InChIKeyJTOHJHOOBJFJGW-UHFFFAOYSA-N
XLogP0.43
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine (CID 57328524) is 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is JTOHJHOOBJFJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2/c11-9-13-8(14-10(12)15-9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H4,11,12,13,14,15).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine?
6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 231.22 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57328524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).