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866039-80-7 | 4-tert-butyl-5-(quinolin-6-yl)-4H-1,2,4-triazole-3-thiol
CAS No: 866039-80-7 Catalog No: AG00IUGY MDL No:MFCD03848586
Product Description
Catalog Number:
AG00IUGY
Chemical Name:
4-tert-butyl-5-(quinolin-6-yl)-4H-1,2,4-triazole-3-thiol
CAS Number:
866039-80-7
Molecular Formula:
C15H16N4S
Molecular Weight:
284.3793
MDL Number:
MFCD03848586
IUPAC Name:
4-tert-butyl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C15H16N4S/c1-15(2,3)19-13(17-18-14(19)20)11-6-7-12-10(9-11)5-4-8-16-12/h4-9H,1-3H3,(H,18,20)
InChI Key:
JOOSWSIFRIJQOP-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1C(C)(C)C)c1ccc2c(c1)cccn2
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.11g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.381g/mol
Monoisotopic Mass:
284.11g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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