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126335-01-1 | 2-Propen-1-one, 3-[(4-amino-4H-1,2,4-triazol-3-yl)thio]-1,3-diphenyl-
CAS No: 126335-01-1 Catalog No: AG000SN7 MDL No:
Product Description
Catalog Number:
AG000SN7
Chemical Name:
2-Propen-1-one, 3-[(4-amino-4H-1,2,4-triazol-3-yl)thio]-1,3-diphenyl-
CAS Number:
126335-01-1
Molecular Formula:
C17H14N4OS
Molecular Weight:
322.3843
IUPAC Name:
3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1,3-diphenylprop-2-en-1-one
InChI:
InChI=1S/C17H14N4OS/c18-21-12-19-20-17(21)23-16(14-9-5-2-6-10-14)11-15(22)13-7-3-1-4-8-13/h1-12H,18H2
InChI Key:
HMFVKNGXZSIGJR-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)C=C(c1ccccc1)Sc1nncn1N
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.089g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
322.386g/mol
Monoisotopic Mass:
322.089g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
99.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.1
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