1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid

C17H15N5O2S — CID 2123860

IUPAC1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H15N5O2S/c1-2-21-13-7-6-11(16(23)24)9-12(13)18-15(21)10-25-17-20-19-14-5-3-4-8-22(14)17/h3-9H,2,10H2,1H3,(H,23,24)
InChIKeyIMYAUPGHULTHRI-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.09
Rot. Bonds5

About 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid

1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 2123860) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
PubChem CID2123860
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H15N5O2S/c1-2-21-13-7-6-11(16(23)24)9-12(13)18-15(21)10-25-17-20-19-14-5-3-4-8-22(14)17/h3-9H,2,10H2,1H3,(H,23,24)
InChIKeyIMYAUPGHULTHRI-UHFFFAOYSA-N
XLogP3.09
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid (CID 2123860) is 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid is CCn1c(CSc2nnc3ccccn23)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is IMYAUPGHULTHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-2-21-13-7-6-11(16(23)24)9-12(13)18-15(21)10-25-17-20-19-14-5-3-4-8-22(14)17/h3-9H,2,10H2,1H3,(H,23,24).
What are the key properties of 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 353.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 2123860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).