5-[1-(4-Bromophenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol - CAS 667412-85-3
Catalog: |
BB046500 |
Product Name: |
5-[1-(4-Bromophenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol |
CAS: |
667412-85-3 |
Synonyms: |
5-(1-(4-Bromophenoxy)ethyl)-4-methyl-4H-1,2,4-triazole-3-thiol; 5-[(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol |
IUPAC Name: | 3-[1-(4-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione |
Description: | 5-[1-(4-Bromophenoxy)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol (CAS# 667412-85-3 ) is a useful research chemical. |
Molecular Weight: | 314.2 |
Molecular Formula: | C11H12BrN3OS |
Canonical SMILES: | CC(C1=NNC(=S)N1C)OC2=CC=C(C=C2)Br |
InChI: | InChI=1S/C11H12BrN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,17) |
InChI Key: | GIPWVQQLTAHSQT-UHFFFAOYSA-N |
Boiling Point: | 463.2±51.0 ℃ at 760 mmHg |
Density: | 1.6±0.1 g/cm3 |
Complexity: | 329 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 312.98845 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 312.98845 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 69 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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