5-[2-(4-Chlorophenyl)cyclopropyl]-4-ethyl-4H-1,2,4-triazole-3-thiol - CAS 828283-49-4
Catalog: |
BB045976 |
Product Name: |
5-[2-(4-Chlorophenyl)cyclopropyl]-4-ethyl-4H-1,2,4-triazole-3-thiol |
CAS: |
828283-49-4 |
Synonyms: |
5-(2-(4-Chlorophenyl)cyclopropyl)-4-ethyl-4H-1,2,4-triazole-3-thiol; 5-[2-(4-Chloro-phenyl)-cyclopropyl]-4-ethyl-4H-[1,2,4]triazole-3-thiol |
IUPAC Name: | 3-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1H-1,2,4-triazole-5-thione |
Description: | 5-[2-(4-Chlorophenyl)cyclopropyl]-4-ethyl-4H-1,2,4-triazole-3-thiol (CAS# 828283-49-4 ) is a useful research chemical. |
Molecular Weight: | 279.79 |
Molecular Formula: | C13H14ClN3S |
Canonical SMILES: | CCN1C(=NNC1=S)C2CC2C3=CC=C(C=C3)Cl |
InChI: | InChI=1S/C13H14ClN3S/c1-2-17-12(15-16-13(17)18)11-7-10(11)8-3-5-9(14)6-4-8/h3-6,10-11H,2,7H2,1H3,(H,16,18) |
InChI Key: | XQXSDEDZHJIUCK-UHFFFAOYSA-N |
Boiling Point: | 454.1±55.0 °C at 760 mmHg |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 376 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 279.0596963 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 279.0596963 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 59.7 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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