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63279-73-2 | 4-(4-methoxyphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 63279-73-2 Catalog No: AG01A0MV MDL No:MFCD07364217
Product Description
Catalog Number:
AG01A0MV
Chemical Name:
4-(4-methoxyphenyl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
63279-73-2
Molecular Formula:
C14H12N4OS
Molecular Weight:
284.3363
MDL Number:
MFCD07364217
IUPAC Name:
4-(4-methoxyphenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C14H12N4OS/c1-19-11-7-5-10(6-8-11)18-13(16-17-14(18)20)12-4-2-3-9-15-12/h2-9H,1H3,(H,17,20)
InChI Key:
NFHXPJZEKRYWRH-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1c(S)nnc1c1ccccn1
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.073g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.337g/mol
Monoisotopic Mass:
284.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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