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81518-27-6 | 2,4-DIHYDRO-4-(4-BROMOPHENYL)-5-(2-HYDROXYPHENYL)-3H-1,2,4-TRIAZOLE-3-THIONE
CAS No: 81518-27-6 Catalog No: AG00590U MDL No:MFCD03956508
Product Description
Catalog Number:
AG00590U
Chemical Name:
2,4-DIHYDRO-4-(4-BROMOPHENYL)-5-(2-HYDROXYPHENYL)-3H-1,2,4-TRIAZOLE-3-THIONE
CAS Number:
81518-27-6
Molecular Formula:
C14H10BrN3OS
Molecular Weight:
348.2177
MDL Number:
MFCD03956508
IUPAC Name:
4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C14H10BrN3OS/c15-9-5-7-10(8-6-9)18-13(16-17-14(18)20)11-3-1-2-4-12(11)19/h1-8,19H,(H,17,20)
InChI Key:
KUMSNWAQJIDGRP-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)n1c(=S)[nH]nc1c1ccccc1O
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.973g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
348.218g/mol
Monoisotopic Mass:
346.973g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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