(2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid

C18H17N5O3 — CID 72916777

IUPAC(2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)n1cc(-c2ccc(-c3nc4ccccc4n3C)o2)nn1
InChIInChI=1S/C18H17N5O3/c1-3-13(18(24)25)23-10-12(20-21-23)15-8-9-16(26-15)17-19-11-6-4-5-7-14(11)22(17)2/h4-10,13H,3H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyZRTIYLFCUOWKLR-ZDUSSCGKSA-N
MW351.37 g/mol
LogP3.13
Rot. Bonds5

About (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid

(2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid (PubChem CID 72916777) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid
PubChem CID72916777
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name(2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)n1cc(-c2ccc(-c3nc4ccccc4n3C)o2)nn1
InChIInChI=1S/C18H17N5O3/c1-3-13(18(24)25)23-10-12(20-21-23)15-8-9-16(26-15)17-19-11-6-4-5-7-14(11)22(17)2/h4-10,13H,3H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyZRTIYLFCUOWKLR-ZDUSSCGKSA-N
XLogP3.13
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82144650
2-ethyl-6-(1-methylbenzimidazol-2-yl)pyridine-3-carboxylic acid
CID 116532988
2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
CID 646477
4-methyl-6-(1-methylbenzimidazol-2-yl)pyridine-2-carboxylic acid
CID 134595074
2-[2-(3-hydroxyphenyl)benzimidazol-1-yl]butanoic acid
CID 82162057
2-[5-(4-isocyanophenyl)furan-2-yl]-1-methylbenzimidazole
CID 164723785
(1R)-1-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 40639273
(2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide
CID 59552678
ethyl 2-hydroxy-2-(1-methylbenzimidazol-2-yl)acetate
CID 83441215
3-amino-1-[[5-(1-methylbenzimidazol-2-yl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56719056
1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-4-phenyl-2-pyridinyl]benzimidazole
CID 15804948
2-(4-bromopyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)butanamide
CID 19549763

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid (CID 72916777) is (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid is CC[C@@H](C(=O)O)n1cc(-c2ccc(-c3nc4ccccc4n3C)o2)nn1.
What is the InChIKey of (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid?
The InChIKey is ZRTIYLFCUOWKLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-3-13(18(24)25)23-10-12(20-21-23)15-8-9-16(26-15)17-19-11-6-4-5-7-14(11)22(17)2/h4-10,13H,3H2,1-2H3,(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid?
(2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid has a molecular weight of 351.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-(1-methylbenzimidazol-2-yl)furan-2-yl]triazol-1-yl]butanoic acid is sourced from PubChem (CID 72916777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).