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ZINC00925064 (2S)-N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1

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摘 要:ZINC00925064 (2S)-N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,,4-triazol-3-yl]sulfanyl]propanamide,Canonical SMILES: CC1=CC=C(C=C1)N2C(=NN=C2SC(C)C(=O)NC3=CC=C(C=C3)C(=O)C)C,Isomeric SMILES: CC1=CC=C(C=C1)N2C(=NN=C2S[C@@H](C)C(=O)NC3=CC=C(
[Synonyms]
ZINC00925064
[Structure]
ZINC00925064 (2S)-N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1

[ Properties Computed from Structure]
Molecular Weight394.48998 [g/mol]
Molecular FormulaC21H22N4O2S
XLogP5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count9
Exact Mass394.146347
MonoIsotopic Mass394.146347
Topological Polar Surface Area76.9
Heavy Atom Count28
Formal Charge0
Complexity545
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)-N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,
4-triazol-3-yl]sulfanyl]propanamide
Canonical SMILES: CC1=CC=C(C=C1)N2C(=NN=C2SC(C)C(=O)NC3=CC=C(C=C3)C(=O)C)C
Isomeric SMILES: CC1=CC=C(C=C1)N2C(=NN=C2S[C@@H](C)C(=O)NC3=CC=C(C=C3)C(=O)C)C
InChI: InChI=1/C21H22N4O2S/c1-13-5-11-19(12-6-13)25-16(4)23-24-21(25)28-15(3)20
(27)22-18-9-7-17(8-10-18)14(2)26/h5-12,15H,1-4H3,(H,22,
27)/t15-/m0/s1/f/h22H

 
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