2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid

C16H13N5O3 — CID 67073794

IUPAC2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2nc(Cc3cccc4n[nH]nc34)[nH]c12
InChIInChI=1S/C16H13N5O3/c1-24-11-6-5-9(16(22)23)14-15(11)18-12(17-14)7-8-3-2-4-10-13(8)20-21-19-10/h2-6H,7H2,1H3,(H,17,18)(H,22,23)(H,19,20,21)
InChIKeyYUXDFGJHONDSJV-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.13
Rot. Bonds4

About 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid

2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid (PubChem CID 67073794) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid
PubChem CID67073794
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid
SMILESCOc1ccc(C(=O)O)c2nc(Cc3cccc4n[nH]nc34)[nH]c12
InChIInChI=1S/C16H13N5O3/c1-24-11-6-5-9(16(22)23)14-15(11)18-12(17-14)7-8-3-2-4-10-13(8)20-21-19-10/h2-6H,7H2,1H3,(H,17,18)(H,22,23)(H,19,20,21)
InChIKeyYUXDFGJHONDSJV-UHFFFAOYSA-N
XLogP2.13
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

azane;2H-benzotriazole-4-carboxylic acid;silver
CID 173422374
7-methoxy-2-(1-phenylethyl)-1H-benzimidazole-4-carboxylic acid
CID 22663413
7-methoxy-2-(3-methoxy-1-phenylpropyl)-1H-benzimidazole-4-carboxylic acid
CID 22663191
methyl 7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazole-4-carboxylate
CID 22663333
2H-benzotriazol-4-yl-(4-methoxyphenyl)methanone
CID 152779914
2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 67638650
2-ethyl-4,7-dimethoxy-1H-benzimidazole
CID 67341831
2H-benzotriazole-4-carboxylic acid;butylphosphane
CID 174841798
methyl 7-methoxy-2-phenyl-1H-benzimidazole-4-carboxylate
CID 22663468
silver 5-methoxy-2H-benzotriazol-4-ol
CID 135617169
6-[[(2S)-2-amino-3-hydroxy-3-methylbutanoyl]oxymethyl]-9-methoxyphenazine-1-carboxylic acid
CID 3075266
benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate
CID 66900591

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid (CID 67073794) is 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid is COc1ccc(C(=O)O)c2nc(Cc3cccc4n[nH]nc34)[nH]c12.
What is the InChIKey of 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid?
The InChIKey is YUXDFGJHONDSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-24-11-6-5-9(16(22)23)14-15(11)18-12(17-14)7-8-3-2-4-10-13(8)20-21-19-10/h2-6H,7H2,1H3,(H,17,18)(H,22,23)(H,19,20,21).
What are the key properties of 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid?
2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid has a molecular weight of 323.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-4-ylmethyl)-7-methoxy-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 67073794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).