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[3-(trifluoromethyl)phenyl]methyl N-{5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazol-4-yl}carbamate

[3-(trifluoromethyl)phenyl]methyl N-{5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazol-4-yl}carbamate

CAS: 400074-49-9

Formula: C17H11ClF3N3O2S2

SMILES: FC(F)(F)C1=CC=CC(COC(=O)NC2=C(SC3=CC=C(Cl)C=C3)SN=N2)=C1

IUPAC: [3-(trifluoromethyl)phenyl]methyl N-{5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazol-4-yl}carbamate

InChI: InChI=1S/C17H11ClF3N3O2S2/c18-12-4-6-13(7-5-12)27-15-14(23-24-28-15)22-16(25)26-9-10-2-1-3-11(8-10)17(19,20)21/h1-8H,9H2,(H,22,25)

Composition: C (45.80%), H (2.49%), Cl (7.95%), F (12.78%), N (9.42%), O (7.18%), S (14.38%)

Molar Mass: 445.86

Atom Count: 39

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 444.9933311
Formal Charge 0
FSP3 0.12
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey FLERAEQDCKGZIS-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 104.39
Topological Polar Surface Area 64.11
Polarizability 38.24
Ring Count 3
Rotatable Bond Count 7

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 400074-49-9 $51.35-$86.31$51.35$63.37$86.31
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