5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid

C11H10N4O4 — CID 43381114

IUPAC5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4/c1-6-3-4-8(5-9(6)15(18)19)14-7(2)10(11(16)17)12-13-14/h3-5H,1-2H3,(H,16,17)
InChIKeyISOGBLSAVVPFCM-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.49
Rot. Bonds3

About 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid

5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid (PubChem CID 43381114) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
PubChem CID43381114
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O4/c1-6-3-4-8(5-9(6)15(18)19)14-7(2)10(11(16)17)12-13-14/h3-5H,1-2H3,(H,16,17)
InChIKeyISOGBLSAVVPFCM-UHFFFAOYSA-N
XLogP1.49
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid (CID 43381114) is 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid is Cc1ccc(-n2nnc(C(=O)O)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid?
The InChIKey is ISOGBLSAVVPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-6-3-4-8(5-9(6)15(18)19)14-7(2)10(11(16)17)12-13-14/h3-5H,1-2H3,(H,16,17).
What are the key properties of 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid?
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid has a molecular weight of 262.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43381114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).