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116454-44-5 | 4H-1,2,4-Triazole, 3-[(4-chlorophenoxy)methyl]-5-(methylthio)-4-phenyl-
CAS No: 116454-44-5 Catalog No: AG000CK7 MDL No:
Product Description
Catalog Number:
AG000CK7
Chemical Name:
4H-1,2,4-Triazole, 3-[(4-chlorophenoxy)methyl]-5-(methylthio)-4-phenyl-
CAS Number:
116454-44-5
Molecular Formula:
C16H14ClN3OS
Molecular Weight:
331.8199
IUPAC Name:
3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-phenyl-1,2,4-triazole
InChI:
InChI=1S/C16H14ClN3OS/c1-22-16-19-18-15(20(16)13-5-3-2-4-6-13)11-21-14-9-7-12(17)8-10-14/h2-10H,11H2,1H3
InChI Key:
DFWDYYMDARAARP-UHFFFAOYSA-N
SMILES:
CSc1nnc(n1c1ccccc1)COc1ccc(cc1)Cl
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.055g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.818g/mol
Monoisotopic Mass:
331.055g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
65.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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