N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine

C17H22N6O2 — CID 112946453

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESCCN1CCN(c2nncc(Nc3ccc4c(c3)OCCO4)n2)CC1
InChIInChI=1S/C17H22N6O2/c1-2-22-5-7-23(8-6-22)17-20-16(12-18-21-17)19-13-3-4-14-15(11-13)25-10-9-24-14/h3-4,11-12H,2,5-10H2,1H3,(H,19,20,21)
InChIKeyRPPIUTBFLJWOBX-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.53
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine (PubChem CID 112946453) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine
PubChem CID112946453
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESCCN1CCN(c2nncc(Nc3ccc4c(c3)OCCO4)n2)CC1
InChIInChI=1S/C17H22N6O2/c1-2-22-5-7-23(8-6-22)17-20-16(12-18-21-17)19-13-3-4-14-15(11-13)25-10-9-24-14/h3-4,11-12H,2,5-10H2,1H3,(H,19,20,21)
InChIKeyRPPIUTBFLJWOBX-UHFFFAOYSA-N
XLogP1.53
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine (CID 112946453) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine is CCN1CCN(c2nncc(Nc3ccc4c(c3)OCCO4)n2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The InChIKey is RPPIUTBFLJWOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-2-22-5-7-23(8-6-22)17-20-16(12-18-21-17)19-13-3-4-14-15(11-13)25-10-9-24-14/h3-4,11-12H,2,5-10H2,1H3,(H,19,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine has a molecular weight of 342.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112946453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).