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78620-35-6 | 3H-1,2,4-Triazol-3-one, 5-(2-benzoxazolyl)-1,2-dihydro-
CAS No: 78620-35-6 Catalog No: AG008M8D MDL No:
Product Description
Catalog Number:
AG008M8D
Chemical Name:
3H-1,2,4-Triazol-3-one, 5-(2-benzoxazolyl)-1,2-dihydro-
CAS Number:
78620-35-6
Molecular Formula:
C9H6N4O2
Molecular Weight:
202.1695
IUPAC Name:
3-(1,3-benzoxazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
InChI:
InChI=1S/C9H6N4O2/c14-9-11-7(12-13-9)8-10-5-3-1-2-4-6(5)15-8/h1-4H,(H2,11,12,13,14)
InChI Key:
CLVYKGTUAXVAAI-UHFFFAOYSA-N
SMILES:
O=c1[nH][nH]c(n1)c1nc2c(o1)cccc2
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
202.049g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
202.173g/mol
Monoisotopic Mass:
202.049g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
79.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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