4-[[3-[(4-Chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione - CAS 828286-00-6
Catalog: |
BB045985 |
Product Name: |
4-[[3-[(4-Chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione |
CAS: |
828286-00-6 |
Synonyms: |
3H-1,2,4-Triazole-3-thione, 4-[[(1E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylene]amino]-2,4-dihydro-5-(trifluoromethyl)- |
IUPAC Name: | 4-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione |
Description: | 4-[[3-[(4-Chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CAS# 828286-00-6 ) is a useful research chemical. |
Molecular Weight: | 442.8 |
Molecular Formula: | C18H14ClF3N4O2S |
Canonical SMILES: | COC1=C(C=C(C=C1)C=NN2C(=NNC2=S)C(F)(F)F)COC3=CC=C(C=C3)Cl |
InChI: | InChI=1S/C18H14ClF3N4O2S/c1-27-15-7-2-11(8-12(15)10-28-14-5-3-13(19)4-6-14)9-23-26-16(18(20,21)22)24-25-17(26)29/h2-9H,10H2,1H3,(H,25,29)/b23-9+ |
InChI Key: | IPZIADRGVPQARS-NUGSKGIGSA-N |
Boiling Point: | 542.8±60.0 °C at 760 mmHg |
Density: | 1.4±0.1 g/cm3 |
Complexity: | 641 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 442.0478091 |
Formal Charge: | 0 |
Heavy Atom Count: | 29 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 442.0478091 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 90.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.8 |
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