1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid

C21H22N6O3S — CID 2104886

IUPAC1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc(-c3ccncc3)n2CCOC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H22N6O3S/c1-3-26-17-5-4-15(20(28)29)12-16(17)23-18(26)13-31-21-25-24-19(27(21)10-11-30-2)14-6-8-22-9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,29)
InChIKeyKRWZPVMMLCBXMN-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.35
Rot. Bonds9

About 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid (PubChem CID 2104886) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid
PubChem CID2104886
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc(-c3ccncc3)n2CCOC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C21H22N6O3S/c1-3-26-17-5-4-15(20(28)29)12-16(17)23-18(26)13-31-21-25-24-19(27(21)10-11-30-2)14-6-8-22-9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,29)
InChIKeyKRWZPVMMLCBXMN-UHFFFAOYSA-N
XLogP3.35
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2104765
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
1-Ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2123860
1-Ethyl-2-[(1-methylimidazol-2-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
CID 2999671
Methyl 2-(2-imidazol-1-ylethylsulfanyl)-3-methylbenzimidazole-5-carboxylate
CID 71712908
Methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate
CID 71712910
1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-carboxylic acid
CID 491114
Methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2118205
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(2-thiazolyl)-
CID 491110
1-Cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carboxylic acid
CID 491117
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 2123444
1-Ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
CID 2123745

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid (CID 2104886) is 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid is CCn1c(CSc2nnc(-c3ccncc3)n2CCOC)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid?
The InChIKey is KRWZPVMMLCBXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-3-26-17-5-4-15(20(28)29)12-16(17)23-18(26)13-31-21-25-24-19(27(21)10-11-30-2)14-6-8-22-9-7-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,28,29).
What are the key properties of 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid has a molecular weight of 438.51 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 2104886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).