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SBB015945,ZINC00148908, 3-[(4-tert-butylphenyl)methylsulfanyl]-5-propy

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摘 要:SBB015945,ZINC00148908, 3-[(4-tert-butylphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine,Canonical SMILES: CCCC1=NN=C(N1N)SCC2=CC=C(C=C2)C(C)(C)C,InChI: InChI=1/C16H24N4S/c1-5-6-14-18-19-15(20(14)17)21-11-12-7-9-13(10-8-12)16,(2,3)4/h7-10H,5-6,1
[Synonyms]
SBB015945
ZINC00148908

[Structure]
SBB015945,ZINC00148908, 3-[(4-tert-butylphenyl)methylsulfanyl]-5-propy

[ Properties Computed from Structure]
Molecular Weight304.45356 [g/mol]
Molecular FormulaC16H24N4S
XLogP4.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Exact Mass304.172167
MonoIsotopic Mass304.172167
Topological Polar Surface Area56.7
Heavy Atom Count21
Formal Charge0
Complexity310
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[(4-tert-butylphenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
Canonical SMILES: CCCC1=NN=C(N1N)SCC2=CC=C(C=C2)C(C)(C)C
InChI: InChI=1/C16H24N4S/c1-5-6-14-18-19-15(20(14)17)21-11-12-7-9-13(10-8-12)16
(2,3)4/h7-10H,5-6,11,17H2,1-4H3

 
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