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

C8H6N4O4S — CID 63641241

IUPAC3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H6N4O4S/c13-7(14)6-5(1-2-17-6)3-11-4-9-8(10-11)12(15)16/h1-2,4H,3H2,(H,13,14)
InChIKeyUCSYDJXYGDJSAS-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.99
Rot. Bonds4

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

3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63641241) has the molecular formula C8H6N4O4S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63641241
Molecular FormulaC8H6N4O4S
Molecular Weight254.23 g/mol
Exact Mass254.01
IUPAC Name3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H6N4O4S/c13-7(14)6-5(1-2-17-6)3-11-4-9-8(10-11)12(15)16/h1-2,4H,3H2,(H,13,14)
InChIKeyUCSYDJXYGDJSAS-UHFFFAOYSA-N
XLogP0.99
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.99
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]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid (CID 63641241) is 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is UCSYDJXYGDJSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4S/c13-7(14)6-5(1-2-17-6)3-11-4-9-8(10-11)12(15)16/h1-2,4H,3H2,(H,13,14).
What are the key properties of 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 254.23 g/mol, XLogP of 0.99, 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]thiophene-2-carboxylic acid is sourced from PubChem (CID 63641241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).