4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline

C16H15N5O — CID 82167467

IUPAC4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline
SMILESCOc1ccc(N)cc1-c1nnc2n(C)c3ccccc3n12
InChIInChI=1S/C16H15N5O/c1-20-12-5-3-4-6-13(12)21-15(18-19-16(20)21)11-9-10(17)7-8-14(11)22-2/h3-9H,17H2,1-2H3
InChIKeyONMMWYJPADUHGK-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.48
Rot. Bonds2

About 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline

4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline (PubChem CID 82167467) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline.

Molecular Properties

Compound Name4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline
PubChem CID82167467
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline
SMILESCOc1ccc(N)cc1-c1nnc2n(C)c3ccccc3n12
InChIInChI=1S/C16H15N5O/c1-20-12-5-3-4-6-13(12)21-15(18-19-16(20)21)11-9-10(17)7-8-14(11)22-2/h3-9H,17H2,1-2H3
InChIKeyONMMWYJPADUHGK-UHFFFAOYSA-N
XLogP2.48
TPSA70.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline?
The IUPAC name of 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline (CID 82167467) is 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline.
What is the SMILES notation for 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline?
The canonical SMILES for 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline is COc1ccc(N)cc1-c1nnc2n(C)c3ccccc3n12.
What is the InChIKey of 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline?
The InChIKey is ONMMWYJPADUHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c1-20-12-5-3-4-6-13(12)21-15(18-19-16(20)21)11-9-10(17)7-8-14(11)22-2/h3-9H,17H2,1-2H3.
What are the key properties of 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline?
4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline has a molecular weight of 293.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)aniline is sourced from PubChem (CID 82167467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).