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100781-49-5 | 3H-1,2,4-Triazole-3-thione, 1,2-dihydro-1,5-bis(4-methoxyphenyl)-
CAS No: 100781-49-5 Catalog No: AG0002V7 MDL No:
Product Description
Catalog Number:
AG0002V7
Chemical Name:
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-1,5-bis(4-methoxyphenyl)-
CAS Number:
100781-49-5
Molecular Formula:
C16H15N3O2S
Molecular Weight:
313.3742
IUPAC Name:
2,3-bis(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C16H15N3O2S/c1-20-13-7-3-11(4-8-13)15-17-16(22)18-19(15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H,18,22)
InChI Key:
AXSMBAHCYJJLED-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)n1[nH]c(=S)nc1c1ccc(cc1)OC
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.088g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.375g/mol
Monoisotopic Mass:
313.088g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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