2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid

C24H21N5O2S2 — CID 2104762

IUPAC2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C24H21N5O2S2/c1-2-28-19-11-10-17(23(30)31)13-18(19)25-21(28)15-33-24-27-26-22(20-9-6-12-32-20)29(24)14-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3,(H,30,31)
InChIKeyDVOKYTAIOAJBRZ-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.41
Rot. Bonds8

About 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid (PubChem CID 2104762) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid
PubChem CID2104762
Molecular FormulaC24H21N5O2S2
Molecular Weight475.60 g/mol
Exact Mass475.11
IUPAC Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C24H21N5O2S2/c1-2-28-19-11-10-17(23(30)31)13-18(19)25-21(28)15-33-24-27-26-22(20-9-6-12-32-20)29(24)14-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3,(H,30,31)
InChIKeyDVOKYTAIOAJBRZ-UHFFFAOYSA-N
XLogP5.41
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid (CID 2104762) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid is CCn1c(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is DVOKYTAIOAJBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-2-28-19-11-10-17(23(30)31)13-18(19)25-21(28)15-33-24-27-26-22(20-9-6-12-32-20)29(24)14-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3,(H,30,31).
What are the key properties of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid?
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 475.60 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 2104762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).