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1739-21-5 | 3H-1,2,4-Triazol-3-one, 5-amino-2,4-dihydro-4-phenyl-
CAS No: 1739-21-5 Catalog No: AG001ZA2 MDL No:
Product Description
Catalog Number:
AG001ZA2
Chemical Name:
3H-1,2,4-Triazol-3-one, 5-amino-2,4-dihydro-4-phenyl-
CAS Number:
1739-21-5
Molecular Formula:
C8H8N4O
Molecular Weight:
176.1753
IUPAC Name:
3-amino-4-phenyl-1H-1,2,4-triazol-5-one
InChI:
InChI=1S/C8H8N4O/c9-7-10-11-8(13)12(7)6-4-2-1-3-5-6/h1-5H,(H2,9,10)(H,11,13)
InChI Key:
BRDCQCQXORUFQS-UHFFFAOYSA-N
SMILES:
Nc1n[nH]c(=O)n1c1ccccc1
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.07g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
176.179g/mol
Monoisotopic Mass:
176.07g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
70.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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