3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one

C17H14N4O3 — CID 10687275

IUPAC3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one
SMILESCOc1ccc(-c2n[nH]c3nc4ccccc4n3c2=O)cc1OC
InChIInChI=1S/C17H14N4O3/c1-23-13-8-7-10(9-14(13)24-2)15-16(22)21-12-6-4-3-5-11(12)18-17(21)20-19-15/h3-9H,1-2H3,(H,18,20)
InChIKeyBXDGXZXUIPMSPG-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.26
Rot. Bonds3

About 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one

3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one (PubChem CID 10687275) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one
PubChem CID10687275
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one
SMILESCOc1ccc(-c2n[nH]c3nc4ccccc4n3c2=O)cc1OC
InChIInChI=1S/C17H14N4O3/c1-23-13-8-7-10(9-14(13)24-2)15-16(22)21-12-6-4-3-5-11(12)18-17(21)20-19-15/h3-9H,1-2H3,(H,18,20)
InChIKeyBXDGXZXUIPMSPG-UHFFFAOYSA-N
XLogP2.26
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one (CID 10687275) is 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one is COc1ccc(-c2n[nH]c3nc4ccccc4n3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one?
The InChIKey is BXDGXZXUIPMSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-23-13-8-7-10(9-14(13)24-2)15-16(22)21-12-6-4-3-5-11(12)18-17(21)20-19-15/h3-9H,1-2H3,(H,18,20).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one?
3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one has a molecular weight of 322.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one is sourced from PubChem (CID 10687275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).