3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one

C21H16N4O2 — CID 57325914

IUPAC3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one
SMILESO=c1c(-c2ccco2)nnc2n(CCc3ccccc3)c3ccccc3n12
InChIInChI=1S/C21H16N4O2/c26-20-19(18-11-6-14-27-18)22-23-21-24(13-12-15-7-2-1-3-8-15)16-9-4-5-10-17(16)25(20)21/h1-11,14H,12-13H2
InChIKeyTYMRXESQMJNRFG-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.55
Rot. Bonds4

About 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one

3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one (PubChem CID 57325914) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one.

Molecular Properties

Compound Name3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one
PubChem CID57325914
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one
SMILESO=c1c(-c2ccco2)nnc2n(CCc3ccccc3)c3ccccc3n12
InChIInChI=1S/C21H16N4O2/c26-20-19(18-11-6-14-27-18)22-23-21-24(13-12-15-7-2-1-3-8-15)16-9-4-5-10-17(16)25(20)21/h1-11,14H,12-13H2
InChIKeyTYMRXESQMJNRFG-UHFFFAOYSA-N
XLogP3.55
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one?
The IUPAC name of 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one (CID 57325914) is 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one.
What is the SMILES notation for 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one?
The canonical SMILES for 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one is O=c1c(-c2ccco2)nnc2n(CCc3ccccc3)c3ccccc3n12.
What is the InChIKey of 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one?
The InChIKey is TYMRXESQMJNRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-20-19(18-11-6-14-27-18)22-23-21-24(13-12-15-7-2-1-3-8-15)16-9-4-5-10-17(16)25(20)21/h1-11,14H,12-13H2.
What are the key properties of 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one?
3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one has a molecular weight of 356.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-10-(2-phenylethyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one is sourced from PubChem (CID 57325914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).