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139713-00-1 | 1H-Tetrazol-1-amine, 5-phenyl-N-(3-phenyl-2-propyn-1-ylidene)-
CAS No: 139713-00-1 Catalog No: AG001BJV MDL No:
Product Description
Catalog Number:
AG001BJV
Chemical Name:
1H-Tetrazol-1-amine, 5-phenyl-N-(3-phenyl-2-propyn-1-ylidene)-
CAS Number:
139713-00-1
Molecular Formula:
C16H11N5
Molecular Weight:
273.2920
IUPAC Name:
3-phenyl-N-(5-phenyltetrazol-1-yl)prop-2-yn-1-imine
InChI:
InChI=1S/C16H11N5/c1-3-8-14(9-4-1)10-7-13-17-21-16(18-19-20-21)15-11-5-2-6-12-15/h1-6,8-9,11-13H
InChI Key:
BIJVGQAHWOAPLJ-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C#CC=Nn1nnnc1c1ccccc1
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.101g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.299g/mol
Monoisotopic Mass:
273.101g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
56A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.6
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