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1975-39-9 | 4,7-Methano-1H-benzotriazole, 3a,4,5,6,7,7a-hexahydro-1-phenyl-
CAS No: 1975-39-9 Catalog No: AG002AUP MDL No:
Product Description
Catalog Number:
AG002AUP
Chemical Name:
4,7-Methano-1H-benzotriazole, 3a,4,5,6,7,7a-hexahydro-1-phenyl-
CAS Number:
1975-39-9
Molecular Formula:
C13H15N3
Molecular Weight:
213.2783
IUPAC Name:
5-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene
InChI:
InChI=1S/C13H15N3/c1-2-4-11(5-3-1)16-13-10-7-6-9(8-10)12(13)14-15-16/h1-5,9-10,12-13H,6-8H2
InChI Key:
MXDIENSFVIZEQS-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)N1N=NC2C1C1CCC2C1
NSC Number:
51519
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.127g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.284g/mol
Monoisotopic Mass:
213.127g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
28A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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