1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid

C13H13N5O2S — CID 2104765

IUPAC1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2ncn[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H13N5O2S/c1-2-18-10-4-3-8(12(19)20)5-9(10)16-11(18)6-21-13-14-7-15-17-13/h3-5,7H,2,6H2,1H3,(H,19,20)(H,14,15,17)
InChIKeyHMPOTKOSSZYUFA-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.16
Rot. Bonds5

About 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid

1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 2104765) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
PubChem CID2104765
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2ncn[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H13N5O2S/c1-2-18-10-4-3-8(12(19)20)5-9(10)16-11(18)6-21-13-14-7-15-17-13/h3-5,7H,2,6H2,1H3,(H,19,20)(H,14,15,17)
InChIKeyHMPOTKOSSZYUFA-UHFFFAOYSA-N
XLogP2.16
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid (CID 2104765) is 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid is CCn1c(CSc2ncn[nH]2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is HMPOTKOSSZYUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-2-18-10-4-3-8(12(19)20)5-9(10)16-11(18)6-21-13-14-7-15-17-13/h3-5,7H,2,6H2,1H3,(H,19,20)(H,14,15,17).
What are the key properties of 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid?
1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 303.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 2104765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).