4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol

C15H13N5O2 — CID 4996264

IUPAC4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol
SMILESNC1=NC(c2ccc(O)c(O)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H13N5O2/c16-14-18-13(8-5-6-11(21)12(22)7-8)20-10-4-2-1-3-9(10)17-15(20)19-14/h1-7,13,21-22H,(H3,16,17,18,19)
InChIKeyPOKKWSJDJRAGOW-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.73
Rot. Bonds1

About 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol

4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol (PubChem CID 4996264) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol
PubChem CID4996264
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol
SMILESNC1=NC(c2ccc(O)c(O)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H13N5O2/c16-14-18-13(8-5-6-11(21)12(22)7-8)20-10-4-2-1-3-9(10)17-15(20)19-14/h1-7,13,21-22H,(H3,16,17,18,19)
InChIKeyPOKKWSJDJRAGOW-UHFFFAOYSA-N
XLogP1.73
TPSA108.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol?
The IUPAC name of 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol (CID 4996264) is 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol?
The canonical SMILES for 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol is NC1=NC(c2ccc(O)c(O)c2)n2c(nc3ccccc32)N1.
What is the InChIKey of 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol?
The InChIKey is POKKWSJDJRAGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c16-14-18-13(8-5-6-11(21)12(22)7-8)20-10-4-2-1-3-9(10)17-15(20)19-14/h1-7,13,21-22H,(H3,16,17,18,19).
What are the key properties of 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol?
4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol has a molecular weight of 295.30 g/mol, XLogP of 1.73, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)benzene-1,2-diol is sourced from PubChem (CID 4996264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).