3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid

C12H9N3O2S — CID 43332600

IUPAC3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1Cn1cncn1
InChIInChI=1S/C12H9N3O2S/c16-12(17)11-9(5-15-7-13-6-14-15)8-3-1-2-4-10(8)18-11/h1-4,6-7H,5H2,(H,16,17)
InChIKeyOIXKUAHWMCNLKV-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.24
Rot. Bonds3

About 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid

3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 43332600) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID43332600
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1Cn1cncn1
InChIInChI=1S/C12H9N3O2S/c16-12(17)11-9(5-15-7-13-6-14-15)8-3-1-2-4-10(8)18-11/h1-4,6-7H,5H2,(H,16,17)
InChIKeyOIXKUAHWMCNLKV-UHFFFAOYSA-N
XLogP2.24
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 178072378
Ethyl 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 38991417
4-Fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43154720
Methyl 4-fluoro-3-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]-1-benzothiophene-2-carboxylate
CID 53610881
3-[(3-Cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 60709760
Methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 91642662
4-Fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
CID 104602561
3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 137990918
3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 146134808
2-[3-[[4-Fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-1,2,4-triazol-1-yl]acetic acid
CID 167906936
3-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
CID 43332582
Methyl 3-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1-benzothiophene-2-carboxylate
CID 53598307

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid (CID 43332600) is 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1Cn1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is OIXKUAHWMCNLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-12(17)11-9(5-15-7-13-6-14-15)8-3-1-2-4-10(8)18-11/h1-4,6-7H,5H2,(H,16,17).
What are the key properties of 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43332600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).