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ZINC00467742 (2S)-2-[(5-amino-1H-1,2,,4-triazol-3-yl)sulfanyl]-N-(2-cy

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摘 要:ZINC00467742 (2S)-2-[(5-amino-1H-1,2,,4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)butanamide,Canonical SMILES: CCC(C(=O)NC1=CC=CC=C1C#N)SC2=NNC(=N2)N,Isomeric SMILES: CC[C@@H](C(=O)NC1=CC=CC=C1C#N)SC2=NNC(=N2)N,InChI: InChI=1/C13H14N6OS/c1-2-10(21-13-1
[Synonyms]
ZINC00467742
[Structure]
ZINC00467742 (2S)-2-[(5-amino-1H-1,2,,4-triazol-3-yl)sulfanyl]-N-(2-cy

[ Properties Computed from Structure]
Molecular Weight302.35486 [g/mol]
Molecular FormulaC13H14N6OS
XLogP2
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count10
Exact Mass302.09498
MonoIsotopic Mass302.09498
Topological Polar Surface Area121
Heavy Atom Count21
Formal Charge0
Complexity411
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-[(5-amino-1H-1,2,
4-triazol-3-yl)sulfanyl]-N-(2-cyanophenyl)butanamide
Canonical SMILES: CCC(C(=O)NC1=CC=CC=C1C#N)SC2=NNC(=N2)N
Isomeric SMILES: CC[C@@H](C(=O)NC1=CC=CC=C1C#N)SC2=NNC(=N2)N
InChI: InChI=1/C13H14N6OS/c1-2-10(21-13-17-12(15)18-19-13)11(20)16-9-6-4-3-5-8
(9)7-14/h3-6,10H,2H2,1H3,(H,16,20)(H3,15,17,18,19)/t10-/m0/s1/f/h16,18H,
15H2

 
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