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3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

C20H21N5O3 — CID 112951509

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1cnnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H21N5O3/c1-13(2)28-16-6-4-3-5-15(16)23-19-11-22-25-20(24-19)21-10-14-7-8-17-18(9-14)27-12-26-17/h3-9,11,13H,10,12H2,1-2H3,(H2,21,23,24,25)
InChIKeyPFVJGXMKAHLXLX-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.74
Rot. Bonds7

About 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951509) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951509
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)Oc1ccccc1Nc1cnnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H21N5O3/c1-13(2)28-16-6-4-3-5-15(16)23-19-11-22-25-20(24-19)21-10-14-7-8-17-18(9-14)27-12-26-17/h3-9,11,13H,10,12H2,1-2H3,(H2,21,23,24,25)
InChIKeyPFVJGXMKAHLXLX-UHFFFAOYSA-N
XLogP3.74
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112951509) is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is CC(C)Oc1ccccc1Nc1cnnc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PFVJGXMKAHLXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13(2)28-16-6-4-3-5-15(16)23-19-11-22-25-20(24-19)21-10-14-7-8-17-18(9-14)27-12-26-17/h3-9,11,13H,10,12H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 379.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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