2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid

C13H12N4O3 — CID 106407505

IUPAC2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1nc(Cn2c(C)nc3c(C(=O)O)cccc32)no1
InChIInChI=1S/C13H12N4O3/c1-7-14-12-9(13(18)19)4-3-5-10(12)17(7)6-11-15-8(2)20-16-11/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyALAVUEYYKALUNW-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.78
Rot. Bonds3

About 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid

2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 106407505) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID106407505
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1nc(Cn2c(C)nc3c(C(=O)O)cccc32)no1
InChIInChI=1S/C13H12N4O3/c1-7-14-12-9(13(18)19)4-3-5-10(12)17(7)6-11-15-8(2)20-16-11/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyALAVUEYYKALUNW-UHFFFAOYSA-N
XLogP1.78
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543398
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
2-methyl-1-(2-morpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 115542771
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
1-[[1-(dimethylamino)cyclobutyl]methyl]-2-methylbenzimidazole-4-carboxylic acid
CID 105419786
2-methyl-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115543363
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid (CID 106407505) is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid is Cc1nc(Cn2c(C)nc3c(C(=O)O)cccc32)no1.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is ALAVUEYYKALUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-7-14-12-9(13(18)19)4-3-5-10(12)17(7)6-11-15-8(2)20-16-11/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid?
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 106407505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).