3-[(3-Amino-1H-1,2,4-triazol-1-yl)methyl]benzoic acid - CAS 869945-42-6
Catalog: |
BB049238 |
Product Name: |
3-[(3-Amino-1H-1,2,4-triazol-1-yl)methyl]benzoic acid |
CAS: |
869945-42-6 |
Synonyms: |
3-[(3-amino-1,2,4-triazolyl)methyl]benzoic acid |
IUPAC Name: | 3-[(3-amino-1,2,4-triazol-1-yl)methyl]benzoic acid |
Description: | 3-[(3-Amino-1H-1,2,4-triazol-1-yl)methyl]benzoic acid (CAS# 869945-42-6 ) is a useful research chemical. |
Molecular Weight: | 218.21 |
Molecular Formula: | C10H10N4O2 |
Canonical SMILES: | C1=CC(=CC(=C1)C(=O)O)CN2C=NC(=N2)N |
InChI: | InChI=1S/C10H10N4O2/c11-10-12-6-14(13-10)5-7-2-1-3-8(4-7)9(15)16/h1-4,6H,5H2,(H2,11,13)(H,15,16) |
InChI Key: | BCBTZNGMENVELX-UHFFFAOYSA-N |
Boiling Point: | 539.5±60.0 ℃ at 760 mmHg |
Density: | 1.5±0.1 g/cm3 |
Complexity: | 261 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 218.08037557 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 218.08037557 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 94 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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