3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid

C20H20N6O5 — CID 167759744

IUPAC3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCCC(NC(=O)c1ccc2c(c1)[nH]c(=O)n2C)c1cn(Cc2ccoc2C(=O)O)nn1
InChIInChI=1S/C20H20N6O5/c1-3-13(15-10-26(24-23-15)9-12-6-7-31-17(12)19(28)29)21-18(27)11-4-5-16-14(8-11)22-20(30)25(16)2/h4-8,10,13H,3,9H2,1-2H3,(H,21,27)(H,22,30)(H,28,29)
InChIKeyYAIADZQNEMWNGC-UHFFFAOYSA-N
MW424.42 g/mol
LogP1.68
Rot. Bonds7

About 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid

3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 167759744) has the molecular formula C20H20N6O5 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID167759744
Molecular FormulaC20H20N6O5
Molecular Weight424.42 g/mol
Exact Mass424.15
IUPAC Name3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCCC(NC(=O)c1ccc2c(c1)[nH]c(=O)n2C)c1cn(Cc2ccoc2C(=O)O)nn1
InChIInChI=1S/C20H20N6O5/c1-3-13(15-10-26(24-23-15)9-12-6-7-31-17(12)19(28)29)21-18(27)11-4-5-16-14(8-11)22-20(30)25(16)2/h4-8,10,13H,3,9H2,1-2H3,(H,21,27)(H,22,30)(H,28,29)
InChIKeyYAIADZQNEMWNGC-UHFFFAOYSA-N
XLogP1.68
TPSA148.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid (CID 167759744) is 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid is CCC(NC(=O)c1ccc2c(c1)[nH]c(=O)n2C)c1cn(Cc2ccoc2C(=O)O)nn1.
What is the InChIKey of 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is YAIADZQNEMWNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5/c1-3-13(15-10-26(24-23-15)9-12-6-7-31-17(12)19(28)29)21-18(27)11-4-5-16-14(8-11)22-20(30)25(16)2/h4-8,10,13H,3,9H2,1-2H3,(H,21,27)(H,22,30)(H,28,29).
What are the key properties of 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 424.42 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]propyl]triazol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 167759744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).