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

C12H8N4O4S — CID 60912197

IUPAC3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H8N4O4S/c17-11(18)10-8(7-3-1-2-4-9(7)21-10)5-15-6-13-12(14-15)16(19)20/h1-4,6H,5H2,(H,17,18)
InChIKeyNZJVZFCJFSAURE-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.15
Rot. Bonds4

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

3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 60912197) has the molecular formula C12H8N4O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID60912197
Molecular FormulaC12H8N4O4S
Molecular Weight304.29 g/mol
Exact Mass304.03
IUPAC Name3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H8N4O4S/c17-11(18)10-8(7-3-1-2-4-9(7)21-10)5-15-6-13-12(14-15)16(19)20/h1-4,6H,5H2,(H,17,18)
InChIKeyNZJVZFCJFSAURE-UHFFFAOYSA-N
XLogP2.15
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 60912197) is 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NZJVZFCJFSAURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4S/c17-11(18)10-8(7-3-1-2-4-9(7)21-10)5-15-6-13-12(14-15)16(19)20/h1-4,6H,5H2,(H,17,18).
What are the key properties of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 304.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 60912197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).