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

C14H17N5O2 — CID 112938858

IUPAC3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCC(C)Nc1cnnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H17N5O2/c1-9(2)16-13-8-15-19-14(18-13)17-10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7-9H,5-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyZSHFGAQVBPOKCE-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.21
Rot. Bonds4

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

3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112938858) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
PubChem CID112938858
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCC(C)Nc1cnnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H17N5O2/c1-9(2)16-13-8-15-19-14(18-13)17-10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7-9H,5-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyZSHFGAQVBPOKCE-UHFFFAOYSA-N
XLogP2.21
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939056
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907216
3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine
CID 112940816
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967365
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963012
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963788
3-N-(3-chlorophenyl)-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112965970
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932761
5-N-(5-chloro-2-methylphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966298
5-N-(2,5-dichlorophenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112969315
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967950
3-N-cyclohexyl-5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112942532

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (CID 112938858) is 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is CC(C)Nc1cnnc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is ZSHFGAQVBPOKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-9(2)16-13-8-15-19-14(18-13)17-10-3-4-11-12(7-10)21-6-5-20-11/h3-4,7-9H,5-6H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 287.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).