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

C16H14N6O4 — CID 135753724

IUPAC4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol
SMILESCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1O
InChIInChI=1S/C16H14N6O4/c1-26-13-6-8(11(22(24)25)7-12(13)23)14-19-15(17)20-16-18-9-4-2-3-5-10(9)21(14)16/h2-7,14,23H,1H3,(H3,17,18,19,20)
InChIKeyLLSCBDZEBXYCBN-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.95
Rot. Bonds3

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

4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol (PubChem CID 135753724) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol.

Molecular Properties

Compound Name4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol
PubChem CID135753724
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC Name4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol
SMILESCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1O
InChIInChI=1S/C16H14N6O4/c1-26-13-6-8(11(22(24)25)7-12(13)23)14-19-15(17)20-16-18-9-4-2-3-5-10(9)21(14)16/h2-7,14,23H,1H3,(H3,17,18,19,20)
InChIKeyLLSCBDZEBXYCBN-UHFFFAOYSA-N
XLogP1.95
TPSA140.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-2-methoxy-5-nitrophenol?
The IUPAC name of 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol (CID 135753724) is 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol.
What is the SMILES notation for 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol?
The canonical SMILES for 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol is COc1cc(C2N=C(N)Nc3nc4ccccc4n32)c([N+](=O)[O-])cc1O.
What is the InChIKey of 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol?
The InChIKey is LLSCBDZEBXYCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4/c1-26-13-6-8(11(22(24)25)7-12(13)23)14-19-15(17)20-16-18-9-4-2-3-5-10(9)21(14)16/h2-7,14,23H,1H3,(H3,17,18,19,20).
What are the key properties of 4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol?
4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol has a molecular weight of 354.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 9 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)-2-methoxy-5-nitrophenol is sourced from PubChem (CID 135753724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).