1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid

C13H8N4O4S — CID 163183609

IUPAC1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1cccs1
InChIInChI=1S/C13H8N4O4S/c18-13(19)11-12(10-2-1-7-22-10)16(15-14-11)8-3-5-9(6-4-8)17(20)21/h1-7H,(H,18,19)
InChIKeyVKZKZXPTOUIFBE-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid

1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 163183609) has the molecular formula C13H8N4O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID163183609
Molecular FormulaC13H8N4O4S
Molecular Weight316.30 g/mol
Exact Mass316.03
IUPAC Name1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1cccs1
InChIInChI=1S/C13H8N4O4S/c18-13(19)11-12(10-2-1-7-22-10)16(15-14-11)8-3-5-9(6-4-8)17(20)21/h1-7H,(H,18,19)
InChIKeyVKZKZXPTOUIFBE-UHFFFAOYSA-N
XLogP2.60
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.60
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 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid (CID 163183609) is 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1cccs1.
What is the InChIKey of 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is VKZKZXPTOUIFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4S/c18-13(19)11-12(10-2-1-7-22-10)16(15-14-11)8-3-5-9(6-4-8)17(20)21/h1-7H,(H,18,19).
What are the key properties of 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 316.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 163183609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).