1-[(3-Nitro-1H-1,2,4-triazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid - CAS 1004727-49-4
Catalog: |
BB046507 |
Product Name: |
1-[(3-Nitro-1H-1,2,4-triazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid |
CAS: |
1004727-49-4 |
Synonyms: |
1-[(3-nitro-1,2,4-triazolyl)methyl]pyrazole-3-carboxylic acid; 1-((3-Nitro-1H-1,2,4-triazol-1-yl)methyl)-1H-pyrazole-3-carboxylic acid |
IUPAC Name: | 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxylic acid |
Description: | 1-[(3-Nitro-1H-1,2,4-triazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid (CAS# 1004727-49-4 ) is a useful research chemical. |
Molecular Weight: | 238.16 |
Molecular Formula: | C7H6N6O4 |
Canonical SMILES: | C1=CN(N=C1C(=O)O)CN2C=NC(=N2)[N+](=O)[O-] |
InChI: | InChI=1S/C7H6N6O4/c14-6(15)5-1-2-11(9-5)4-12-3-8-7(10-12)13(16)17/h1-3H,4H2,(H,14,15) |
InChI Key: | QENUOBGKWZSZQI-UHFFFAOYSA-N |
Boiling Point: | 619.1±61.0 °C (Predicted) |
Density: | 1.92±0.1 g/cm3 (Predicted) |
Complexity: | 320 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 238.04505269 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 238.04505269 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 132 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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