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ZINC00899813 (2R)-2-[[5-methyl-4-(phenylmethyl)-1,2,,4-triazol-3-yl]su

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摘 要:ZINC00899813 (2R)-2-[[5-methyl-4-(phenylmethyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide,Canonical SMILES: CC1=NN=C(N1CC2=CC=CC=C2)SC(C)C(=O)NC3=CC=CC=C3,Isomeric SMILES: CC1=NN=C(N1CC2=CC=CC=C2)S[C@H](C)C(=O)NC3=CC=CC=C3,InChI: InChI=1/C19H
[Synonyms]
ZINC00899813
[Structure]
ZINC00899813 (2R)-2-[[5-methyl-4-(phenylmethyl)-1,2,,4-triazol-3-yl]su

[ Properties Computed from Structure]
Molecular Weight352.4533 [g/mol]
Molecular FormulaC19H20N4OS
XLogP4.8
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass352.135782
MonoIsotopic Mass352.135782
Topological Polar Surface Area59.8
Heavy Atom Count25
Formal Charge0
Complexity424
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: (2R)-2-[[5-methyl-4-(phenylmethyl)-1,2,
4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
Canonical SMILES: CC1=NN=C(N1CC2=CC=CC=C2)SC(C)C(=O)NC3=CC=CC=C3
Isomeric SMILES: CC1=NN=C(N1CC2=CC=CC=C2)S[C@H](C)C(=O)NC3=CC=CC=C3
InChI: InChI=1/C19H20N4OS/c1-14(18(24)20-17-11-7-4-8-12-17)25-19-22-21-15(2)23
(19)13-16-9-5-3-6-10-16/h3-12,14H,13H2,1-2H3,(H,20,24)/t14-/m1/s1/f/h20H

 
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