5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine

C20H16N6O2 — CID 112951409

IUPAC5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
SMILESc1cnc2c(Nc3nncc(NCc4ccc5c(c4)OCO5)n3)cccc2c1
InChIInChI=1S/C20H16N6O2/c1-3-14-4-2-8-21-19(14)15(5-1)24-20-25-18(11-23-26-20)22-10-13-6-7-16-17(9-13)28-12-27-16/h1-9,11H,10,12H2,(H2,22,24,25,26)
InChIKeyNSZNLSQKSYJSRT-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.50
Rot. Bonds5

About 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112951409) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
PubChem CID112951409
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
SMILESc1cnc2c(Nc3nncc(NCc4ccc5c(c4)OCO5)n3)cccc2c1
InChIInChI=1S/C20H16N6O2/c1-3-14-4-2-8-21-19(14)15(5-1)24-20-25-18(11-23-26-20)22-10-13-6-7-16-17(9-13)28-12-27-16/h1-9,11H,10,12H2,(H2,22,24,25,26)
InChIKeyNSZNLSQKSYJSRT-UHFFFAOYSA-N
XLogP3.50
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine with MolForge

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Launch Full Analysis

Related Compounds

5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951357
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
6-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109349300
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951368
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940489
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112951395
N-(1,3-benzodioxol-5-ylmethyl)-6-(quinolin-8-ylamino)pyridazine-3-carboxamide
CID 109120487
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-(3-chloro-4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951378
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-tert-butyl-1,2,4-triazine-3,5-diamine
CID 112951455
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112892685

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine (CID 112951409) is 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine is c1cnc2c(Nc3nncc(NCc4ccc5c(c4)OCO5)n3)cccc2c1.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is NSZNLSQKSYJSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c1-3-14-4-2-8-21-19(14)15(5-1)24-20-25-18(11-23-26-20)22-10-13-6-7-16-17(9-13)28-12-27-16/h1-9,11H,10,12H2,(H2,22,24,25,26).
What are the key properties of 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 372.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).