2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid

C13H11N3O2S — CID 65476106

IUPAC2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)nnn1-c1ccc2sccc2c1
InChIInChI=1S/C13H11N3O2S/c1-8-11(7-13(17)18)14-15-16(8)10-2-3-12-9(6-10)4-5-19-12/h2-6H,7H2,1H3,(H,17,18)
InChIKeyXDGKFQOMVKCYNE-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.42
Rot. Bonds3

About 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid

2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid (PubChem CID 65476106) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid
PubChem CID65476106
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)nnn1-c1ccc2sccc2c1
InChIInChI=1S/C13H11N3O2S/c1-8-11(7-13(17)18)14-15-16(8)10-2-3-12-9(6-10)4-5-19-12/h2-6H,7H2,1H3,(H,17,18)
InChIKeyXDGKFQOMVKCYNE-UHFFFAOYSA-N
XLogP2.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid (CID 65476106) is 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid is Cc1c(CC(=O)O)nnn1-c1ccc2sccc2c1.
What is the InChIKey of 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid?
The InChIKey is XDGKFQOMVKCYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-8-11(7-13(17)18)14-15-16(8)10-2-3-12-9(6-10)4-5-19-12/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid?
2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid has a molecular weight of 273.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzothiophen-5-yl)-5-methyltriazol-4-yl]acetic acid is sourced from PubChem (CID 65476106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).