5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine

C20H18N4O4 — CID 45210457

IUPAC5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine
SMILESc1ccc2c(c1)OCC(CCNc1nncc(-c3ccc4c(c3)OCO4)n1)O2
InChIInChI=1S/C20H18N4O4/c1-2-4-18-16(3-1)25-11-14(28-18)7-8-21-20-23-15(10-22-24-20)13-5-6-17-19(9-13)27-12-26-17/h1-6,9-10,14H,7-8,11-12H2,(H,21,23,24)
InChIKeyLIVMUORPFZYLLL-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.91
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine

5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine (PubChem CID 45210457) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine
PubChem CID45210457
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine
SMILESc1ccc2c(c1)OCC(CCNc1nncc(-c3ccc4c(c3)OCO4)n1)O2
InChIInChI=1S/C20H18N4O4/c1-2-4-18-16(3-1)25-11-14(28-18)7-8-21-20-23-15(10-22-24-20)13-5-6-17-19(9-13)27-12-26-17/h1-6,9-10,14H,7-8,11-12H2,(H,21,23,24)
InChIKeyLIVMUORPFZYLLL-UHFFFAOYSA-N
XLogP2.91
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3-chlorophenyl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,2,4-triazin-3-amine
CID 42297772
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 97434392
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,3,5-triazin-2-amine
CID 91787068
2-(1,3-benzodioxol-5-yl)-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 2565296
2-(1,3-benzodioxol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 4780519
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410125
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41183387
2-(1,3-benzodioxol-5-yl)quinoxaline
CID 39776102
[6-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 134696530
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 95228341

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine (CID 45210457) is 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine is c1ccc2c(c1)OCC(CCNc1nncc(-c3ccc4c(c3)OCO4)n1)O2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine?
The InChIKey is LIVMUORPFZYLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-2-4-18-16(3-1)25-11-14(28-18)7-8-21-20-23-15(10-22-24-20)13-5-6-17-19(9-13)27-12-26-17/h1-6,9-10,14H,7-8,11-12H2,(H,21,23,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine?
5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine has a molecular weight of 378.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 45210457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).