1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole - CAS 77451-51-5
Catalog: |
BB035943 |
Product Name: |
1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole |
CAS: |
77451-51-5 |
Synonyms: |
TSNT; 3-Nitro-1-tosyl-1H-1,2,4-triazole; J-503610 |
IUPAC Name: | 1-(4-methylphenyl)sulfonyl-3-nitro-1,2,4-triazole |
Description: | 1-(p-Toluenesulfonyl)-3-nitro-1,2,4-triazole (CAS# 77451-51-5) is a useful research chemical. |
Molecular Weight: | 268.25 |
Molecular Formula: | C9H8N4O4S |
Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)N2C=NC(=N2)[N+](=O)[O-] |
InChI: | InChI=1S/C9H8N4O4S/c1-7-2-4-8(5-3-7)18(16,17)12-6-10-9(11-12)13(14)15/h2-6H,1H3 |
InChI Key: | ZQMJAWSQRGYFBM-UHFFFAOYSA-N |
Melting Point: | 133-135 °C |
Purity: | 98 % |
Appearance: | Off-white to light yellow crystalline |
Storage: | RT |
MDL: | MFCD00009756 |
LogP: | 2.33570 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021149818-A1 | Combination and pharmaceutical composition for treating cancer | 20200122 |
CN-111961084-A | Lung cancer cell inhibitor and preparation method thereof | 20190520 |
WO-2020071407-A1 | Method for producing hairpin single-strand rna molecules | 20181002 |
CN-112673102-A | Preparation method of hairpin type single-stranded RNA molecule | 20181002 |
EP-3862431-A1 | Method for producing hairpin single-strand rna molecules | 20181002 |
Complexity: | 407 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 268.02662592 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 268.02662592 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 119 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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