N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine

C13H14N4O2 — CID 114383227

IUPACN-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
SMILESCc1nnc(NCc2cccc3c2OCO3)nc1C
InChIInChI=1S/C13H14N4O2/c1-8-9(2)16-17-13(15-8)14-6-10-4-3-5-11-12(10)19-7-18-11/h3-5H,6-7H2,1-2H3,(H,14,15,17)
InChIKeyNBALRFLJOOPGIR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.83
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine

N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine (PubChem CID 114383227) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
PubChem CID114383227
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
SMILESCc1nnc(NCc2cccc3c2OCO3)nc1C
InChIInChI=1S/C13H14N4O2/c1-8-9(2)16-17-13(15-8)14-6-10-4-3-5-11-12(10)19-7-18-11/h3-5H,6-7H2,1-2H3,(H,14,15,17)
InChIKeyNBALRFLJOOPGIR-UHFFFAOYSA-N
XLogP1.83
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-4-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 61211714
1-(1,3-benzodioxol-4-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 64539317
4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 106194167
N-(1,3-benzodioxol-4-ylmethyl)-4-methylpyridin-3-amine
CID 55202653
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 78893982
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
CID 56817780
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine (CID 114383227) is N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine is Cc1nnc(NCc2cccc3c2OCO3)nc1C.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine?
The InChIKey is NBALRFLJOOPGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-9(2)16-17-13(15-8)14-6-10-4-3-5-11-12(10)19-7-18-11/h3-5H,6-7H2,1-2H3,(H,14,15,17).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine?
N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine has a molecular weight of 258.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 114383227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).