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

C10H9N5O2 — CID 595408

IUPAC6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2ccc3c(c2)OCO3)c(N)n1
InChIInChI=1S/C10H9N5O2/c11-9-8(14-15-10(12)13-9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H4,11,12,13,15)
InChIKeyGMJXWZKVYNLKDD-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.43
Rot. Bonds1

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

6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine (PubChem CID 595408) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine
PubChem CID595408
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2ccc3c(c2)OCO3)c(N)n1
InChIInChI=1S/C10H9N5O2/c11-9-8(14-15-10(12)13-9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H4,11,12,13,15)
InChIKeyGMJXWZKVYNLKDD-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)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine (CID 595408) is 6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine is Nc1nnc(-c2ccc3c(c2)OCO3)c(N)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GMJXWZKVYNLKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O2/c11-9-8(14-15-10(12)13-9)5-1-2-6-7(3-5)17-4-16-6/h1-3H,4H2,(H4,11,12,13,15).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-diamine?
6-(1,3-benzodioxol-5-yl)-1,2,4-triazine-3,5-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)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 595408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).