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

C15H12ClN5O2 — CID 135885787

IUPAC5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol
SMILESNC1=NC(c2cc(O)c(O)c(Cl)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H12ClN5O2/c16-8-5-7(6-11(22)12(8)23)13-19-14(17)20-15-18-9-3-1-2-4-10(9)21(13)15/h1-6,13,22-23H,(H3,17,18,19,20)
InChIKeyDZQFPRGMSDXFTN-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.39
Rot. Bonds1

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

5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol (PubChem CID 135885787) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol.

Molecular Properties

Compound Name5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol
PubChem CID135885787
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol
SMILESNC1=NC(c2cc(O)c(O)c(Cl)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C15H12ClN5O2/c16-8-5-7(6-11(22)12(8)23)13-19-14(17)20-15-18-9-3-1-2-4-10(9)21(13)15/h1-6,13,22-23H,(H3,17,18,19,20)
InChIKeyDZQFPRGMSDXFTN-UHFFFAOYSA-N
XLogP2.39
TPSA108.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.39
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 5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol?
The IUPAC name of 5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol (CID 135885787) is 5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol.
What is the SMILES notation for 5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol?
The canonical SMILES for 5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol is NC1=NC(c2cc(O)c(O)c(Cl)c2)n2c(nc3ccccc32)N1.
What is the InChIKey of 5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol?
The InChIKey is DZQFPRGMSDXFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c16-8-5-7(6-11(22)12(8)23)13-19-14(17)20-15-18-9-3-1-2-4-10(9)21(13)15/h1-6,13,22-23H,(H3,17,18,19,20).
What are the key properties of 5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol?
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol has a molecular weight of 329.75 g/mol, XLogP of 2.39, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-3-chlorobenzene-1,2-diol is sourced from PubChem (CID 135885787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).