3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

C13H11N3O2S2 — CID 43332582

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESCn1cnnc1SCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H11N3O2S2/c1-16-7-14-15-13(16)19-6-9-8-4-2-3-5-10(8)20-11(9)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyNYIWAUHZWZMSDX-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.02
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 43332582) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID43332582
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESCn1cnnc1SCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H11N3O2S2/c1-16-7-14-15-13(16)19-6-9-8-4-2-3-5-10(8)20-11(9)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyNYIWAUHZWZMSDX-UHFFFAOYSA-N
XLogP3.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (CID 43332582) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is Cn1cnnc1SCc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NYIWAUHZWZMSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-16-7-14-15-13(16)19-6-9-8-4-2-3-5-10(8)20-11(9)12(17)18/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43332582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).