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126335-03-3 | 2-Propen-1-one, 3-[(4-amino-4H-1,2,4-triazol-3-yl)thio]-1-phenyl-
CAS No: 126335-03-3 Catalog No: AG000SO7 MDL No:
Product Description
Catalog Number:
AG000SO7
Chemical Name:
2-Propen-1-one, 3-[(4-amino-4H-1,2,4-triazol-3-yl)thio]-1-phenyl-
CAS Number:
126335-03-3
Molecular Formula:
C11H10N4OS
Molecular Weight:
246.2883
IUPAC Name:
3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
InChI:
InChI=1S/C11H10N4OS/c12-15-8-13-14-11(15)17-7-6-10(16)9-4-2-1-3-5-9/h1-8H,12H2
InChI Key:
WWVDGJKUZJXPDS-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)C=CSc1nncn1N
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.058g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.288g/mol
Monoisotopic Mass:
246.058g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
99.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.5
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