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126335-04-4 | 2-Propenoic acid, 3-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-, methyl ester
CAS No: 126335-04-4 Catalog No: AG000SO6 MDL No:
Product Description
Catalog Number:
AG000SO6
Chemical Name:
2-Propenoic acid, 3-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-, methyl ester
CAS Number:
126335-04-4
Molecular Formula:
C12H12N4O2S
Molecular Weight:
276.3143
IUPAC Name:
methyl 3-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate
InChI:
InChI=1S/C12H12N4O2S/c1-18-10(17)7-8-19-12-15-14-11(16(12)13)9-5-3-2-4-6-9/h2-8H,13H2,1H3
InChI Key:
RLNQCCVTUCBATR-UHFFFAOYSA-N
SMILES:
COC(=O)C=CSc1nnc(n1N)c1ccccc1
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.068g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.314g/mol
Monoisotopic Mass:
276.068g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.7
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