N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine

C20H21N7O2 — CID 112951329

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESc1ccc(N2CCN(c3nncc(NCc4ccc5c(c4)OCO5)n3)CC2)nc1
InChIInChI=1S/C20H21N7O2/c1-2-6-21-19(3-1)26-7-9-27(10-8-26)20-24-18(13-23-25-20)22-12-15-4-5-16-17(11-15)29-14-28-16/h1-6,11,13H,7-10,12,14H2,(H,22,24,25)
InChIKeyJJIAGZLYSKLVIE-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.93
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine (PubChem CID 112951329) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
PubChem CID112951329
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
SMILESc1ccc(N2CCN(c3nncc(NCc4ccc5c(c4)OCO5)n3)CC2)nc1
InChIInChI=1S/C20H21N7O2/c1-2-6-21-19(3-1)26-7-9-27(10-8-26)20-24-18(13-23-25-20)22-12-15-4-5-16-17(11-15)29-14-28-16/h1-6,11,13H,7-10,12,14H2,(H,22,24,25)
InChIKeyJJIAGZLYSKLVIE-UHFFFAOYSA-N
XLogP1.93
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112860355
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
N-(3-methylbutyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112957940
N-(1,3-benzodioxol-5-ylmethyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941832
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951053
N-butan-2-yl-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112940718
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
CID 46028433
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112888389
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112951409
3-(4-phenylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)-1,2,4-triazin-5-amine
CID 112951853
[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine
CID 68758964
3-piperidin-1-yl-N-(pyridin-2-ylmethyl)-1,2,4-triazin-5-amine
CID 112942024

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine (CID 112951329) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine is c1ccc(N2CCN(c3nncc(NCc4ccc5c(c4)OCO5)n3)CC2)nc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
The InChIKey is JJIAGZLYSKLVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-2-6-21-19(3-1)26-7-9-27(10-8-26)20-24-18(13-23-25-20)22-12-15-4-5-16-17(11-15)29-14-28-16/h1-6,11,13H,7-10,12,14H2,(H,22,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine has a molecular weight of 391.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112951329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).