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88557-69-1 | 1H-1,2,4-Triazole, 1-[1,1-bis(4-chlorophenyl)-3-butynyl]-
CAS No: 88557-69-1 Catalog No: AG004C2U MDL No:
Product Description
Catalog Number:
AG004C2U
Chemical Name:
1H-1,2,4-Triazole, 1-[1,1-bis(4-chlorophenyl)-3-butynyl]-
CAS Number:
88557-69-1
Molecular Formula:
C18H13Cl2N3
Molecular Weight:
342.2219
IUPAC Name:
1-[1,1-bis(4-chlorophenyl)but-3-ynyl]-1,2,4-triazole
InChI:
InChI=1S/C18H13Cl2N3/c1-2-11-18(23-13-21-12-22-23,14-3-7-16(19)8-4-14)15-5-9-17(20)10-6-15/h1,3-10,12-13H,11H2
InChI Key:
BVTVHKFWGYVYSA-UHFFFAOYSA-N
SMILES:
C#CCC(n1cncn1)(c1ccc(cc1)Cl)c1ccc(cc1)Cl
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.049g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
342.223g/mol
Monoisotopic Mass:
341.049g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
30.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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