3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

C20H21N5O3 — CID 112951437

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CCNc1cnnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H21N5O3/c1-26-16-5-3-2-4-15(16)8-9-21-19-12-23-25-20(24-19)22-11-14-6-7-17-18(10-14)28-13-27-17/h2-7,10,12H,8-9,11,13H2,1H3,(H2,21,22,24,25)
InChIKeyPZKRJXBPSCBOBD-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.88
Rot. Bonds8

About 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112951437) 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-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112951437
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CCNc1cnnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H21N5O3/c1-26-16-5-3-2-4-15(16)8-9-21-19-12-23-25-20(24-19)22-11-14-6-7-17-18(10-14)28-13-27-17/h2-7,10,12H,8-9,11,13H2,1H3,(H2,21,22,24,25)
InChIKeyPZKRJXBPSCBOBD-UHFFFAOYSA-N
XLogP2.88
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951454
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945434
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951509
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
5-N-[2-(4-methoxyphenyl)ethyl]-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950891
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943696
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954027
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954340

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112951437) is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccccc1CCNc1cnnc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is PZKRJXBPSCBOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-26-16-5-3-2-4-15(16)8-9-21-19-12-23-25-20(24-19)22-11-14-6-7-17-18(10-14)28-13-27-17/h2-7,10,12H,8-9,11,13H2,1H3,(H2,21,22,24,25).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 379.42 g/mol, XLogP of 2.88, 8 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-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).