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

C14H17N5O3 — CID 112943635

IUPAC5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCNc1nncc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H17N5O3/c1-20-5-4-15-14-18-13(9-16-19-14)17-10-2-3-11-12(8-10)22-7-6-21-11/h2-3,8-9H,4-7H2,1H3,(H2,15,17,18,19)
InChIKeyXTTGOXWAPWNUKF-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.44
Rot. Bonds6

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

5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943635) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943635
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCNc1nncc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H17N5O3/c1-20-5-4-15-14-18-13(9-16-19-14)17-10-2-3-11-12(8-10)22-7-6-21-11/h2-3,8-9H,4-7H2,1H3,(H2,15,17,18,19)
InChIKeyXTTGOXWAPWNUKF-UHFFFAOYSA-N
XLogP1.44
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967365
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958630
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911476
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939056
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950157
3-N-(2-methoxyethyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943558
5-N-(1,3-benzodioxol-5-yl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940622
5-N-(3-bromophenyl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943630
3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112942532
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-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954312
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967950

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine (CID 112943635) is 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-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-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine is COCCNc1nncc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XTTGOXWAPWNUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-20-5-4-15-14-18-13(9-16-19-14)17-10-2-3-11-12(8-10)22-7-6-21-11/h2-3,8-9H,4-7H2,1H3,(H2,15,17,18,19).
What are the key properties of 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 303.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).