5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine

C16H13N5O2 — CID 112961708

IUPAC5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESc1ccc(Nc2nncc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H13N5O2/c1-2-4-11(5-3-1)19-16-20-15(9-17-21-16)18-12-6-7-13-14(8-12)23-10-22-13/h1-9H,10H2,(H2,18,19,20,21)
InChIKeyDJQMHDSUEKXFFL-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.09
Rot. Bonds4

About 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine

5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112961708) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112961708
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESc1ccc(Nc2nncc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C16H13N5O2/c1-2-4-11(5-3-1)19-16-20-15(9-17-21-16)18-12-6-7-13-14(8-12)23-10-22-13/h1-9H,10H2,(H2,18,19,20,21)
InChIKeyDJQMHDSUEKXFFL-UHFFFAOYSA-N
XLogP3.09
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(1,3-benzodioxol-5-yl)-5-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965305
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583
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-(1,3-benzodioxol-5-yl)-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940622
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-(2-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965507
5-N-(1,3-benzodioxol-5-yl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952755
3-N-(1,3-benzodioxol-5-yl)-5-N-butan-2-yl-1,2,4-triazine-3,5-diamine
CID 112940816
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-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949343
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112951406
5-N-(1,3-benzodioxol-5-yl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954312

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112961708) is 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine is c1ccc(Nc2nncc(Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is DJQMHDSUEKXFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-2-4-11(5-3-1)19-16-20-15(9-17-21-16)18-12-6-7-13-14(8-12)23-10-22-13/h1-9H,10H2,(H2,18,19,20,21).
What are the key properties of 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine?
5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 307.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112961708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).