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80670-36-6 | 3H-1,2,4-Triazole, 3-diazo-5-phenyl-
CAS No: 80670-36-6 Catalog No: AG005JZN MDL No:
Product Description
Catalog Number:
AG005JZN
Chemical Name:
3H-1,2,4-Triazole, 3-diazo-5-phenyl-
CAS Number:
80670-36-6
Molecular Formula:
C8H5N5
Molecular Weight:
171.1588
IUPAC Name:
3-diazo-5-phenyl-1,2,4-triazole
InChI:
InChI=1S/C8H5N5/c9-11-8-10-7(12-13-8)6-4-2-1-3-5-6/h1-5H
InChI Key:
KZSPNADZABMBEZ-UHFFFAOYSA-N
SMILES:
[N-]=[N+]=C1N=NC(=N1)c1ccccc1
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.054g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
171.163g/mol
Monoisotopic Mass:
171.054g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
39.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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