5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine

C20H21N5O2 — CID 112958630

IUPAC5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CCCNc2nncc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C20H21N5O2/c1-2-5-15(6-3-1)7-4-10-21-20-24-19(14-22-25-20)23-16-8-9-17-18(13-16)27-12-11-26-17/h1-3,5-6,8-9,13-14H,4,7,10-12H2,(H2,21,23,24,25)
InChIKeyLOJKETZXYHFRHC-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.43
Rot. Bonds7

About 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine

5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112958630) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112958630
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
SMILESc1ccc(CCCNc2nncc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C20H21N5O2/c1-2-5-15(6-3-1)7-4-10-21-20-24-19(14-22-25-20)23-16-8-9-17-18(13-16)27-12-11-26-17/h1-3,5-6,8-9,13-14H,4,7,10-12H2,(H2,21,23,24,25)
InChIKeyLOJKETZXYHFRHC-UHFFFAOYSA-N
XLogP3.43
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924464
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943635
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950157
5-N-(4-methoxyphenyl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958597
5-N-(1,3-benzodioxol-5-yl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954312
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112961096
5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961708
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965507
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939056
3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112965970
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963788
5-N-(1,3-benzodioxol-5-yl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940622

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine (CID 112958630) is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is c1ccc(CCCNc2nncc(Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LOJKETZXYHFRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-2-5-15(6-3-1)7-4-10-21-20-24-19(14-22-25-20)23-16-8-9-17-18(13-16)27-12-11-26-17/h1-3,5-6,8-9,13-14H,4,7,10-12H2,(H2,21,23,24,25).
What are the key properties of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine?
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 363.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112958630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).