5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid

C19H17N5O3 — CID 97125750

IUPAC5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cn([C@H](C)c3nc4ccccc4[nH]3)nn2)cc1C(=O)O
InChIInChI=1S/C19H17N5O3/c1-11(18-20-14-5-3-4-6-15(14)21-18)24-10-16(22-23-24)12-7-8-17(27-2)13(9-12)19(25)26/h3-11H,1-2H3,(H,20,21)(H,25,26)/t11-/m1/s1
InChIKeyBUNUJOKRYAQBRR-LLVKDONJSA-N
MW363.38 g/mol
LogP3.14
Rot. Bonds5

About 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid

5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid (PubChem CID 97125750) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid
PubChem CID97125750
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cn([C@H](C)c3nc4ccccc4[nH]3)nn2)cc1C(=O)O
InChIInChI=1S/C19H17N5O3/c1-11(18-20-14-5-3-4-6-15(14)21-18)24-10-16(22-23-24)12-7-8-17(27-2)13(9-12)19(25)26/h3-11H,1-2H3,(H,20,21)(H,25,26)/t11-/m1/s1
InChIKeyBUNUJOKRYAQBRR-LLVKDONJSA-N
XLogP3.14
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole
CID 70779544
2-[(1S)-1-[4-(2,4-difluorophenyl)triazol-1-yl]ethyl]-1H-benzimidazole
CID 96580722
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 2156760
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 73419906
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-chloro-2-methoxybenzamide
CID 95248304
2-methoxy-5-(2-phenyl-1,3-thiazol-4-yl)benzoic acid
CID 18707150
2-[1-(3-bromo-4-methoxyphenyl)ethyl]-1H-benzimidazole
CID 89433823
N-[1-(1H-benzimidazol-2-yl)propyl]-2-(2-methoxyphenoxy)acetamide
CID 56824045
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-5-fluoro-2-methoxybenzamide
CID 55876309
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,4-dimethoxybenzamide
CID 55812543
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 75489715
carbonic acid;2-(3,4-dimethoxyphenyl)quinoline
CID 70367637

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid (CID 97125750) is 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid is COc1ccc(-c2cn([C@H](C)c3nc4ccccc4[nH]3)nn2)cc1C(=O)O.
What is the InChIKey of 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid?
The InChIKey is BUNUJOKRYAQBRR-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-11(18-20-14-5-3-4-6-15(14)21-18)24-10-16(22-23-24)12-7-8-17(27-2)13(9-12)19(25)26/h3-11H,1-2H3,(H,20,21)(H,25,26)/t11-/m1/s1.
What are the key properties of 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid?
5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid has a molecular weight of 363.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]triazol-4-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 97125750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).