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88557-66-8 | 1H-1,2,4-Triazole, 1-(1,1-diphenyl-3-butynyl)-
CAS No: 88557-66-8 Catalog No: AG004E3E MDL No:
Product Description
Catalog Number:
AG004E3E
Chemical Name:
1H-1,2,4-Triazole, 1-(1,1-diphenyl-3-butynyl)-
CAS Number:
88557-66-8
Molecular Formula:
C18H15N3
Molecular Weight:
273.3318
IUPAC Name:
1-(1,1-diphenylbut-3-ynyl)-1,2,4-triazole
InChI:
InChI=1S/C18H15N3/c1-2-13-18(21-15-19-14-20-21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h1,3-12,14-15H,13H2
InChI Key:
KXAVVRZSEXTROG-UHFFFAOYSA-N
SMILES:
C#CCC(n1cncn1)(c1ccccc1)c1ccccc1
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.127g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.339g/mol
Monoisotopic Mass:
273.127g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
30.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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