4-[(3-Nitro-1H-1,2,4-triazol-1-yl)methyl]benzoic acid - CAS 402720-88-1
Catalog: |
BB045140 |
Product Name: |
4-[(3-Nitro-1H-1,2,4-triazol-1-yl)methyl]benzoic acid |
CAS: |
402720-88-1 |
Synonyms: |
4-[(3-nitro-1,2,4-triazolyl)methyl]benzoic acid |
IUPAC Name: | 4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzoic acid |
Description: | 4-[(3-Nitro-1H-1,2,4-triazol-1-yl)methyl]benzoic acid (CAS# 402720-88-1 ) is a useful research chemical. |
Molecular Weight: | 248.19 |
Molecular Formula: | C10H8N4O4 |
Canonical SMILES: | C1=CC(=CC=C1CN2C=NC(=N2)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C10H8N4O4/c15-9(16)8-3-1-7(2-4-8)5-13-6-11-10(12-13)14(17)18/h1-4,6H,5H2,(H,15,16) |
InChI Key: | PIXUDTSYBZWQLQ-UHFFFAOYSA-N |
Complexity: | 324 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 248.05455475 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 248.05455475 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 114 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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