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以后职位: 2分快3 » 质料 » 化学物质数据库 » Oprea1_481255,ZINC04215740,ASN 04635419,2-[4-(4-Butyl-phenyl)-5-phenyl

Oprea1_481255,ZINC04215740,ASN 04635419,2-[4-(4-Butyl-phenyl)-5-phenyl

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摘 要:Oprea1_481255,ZINC04215740,ASN 04635419,2-[4-(4-Butyl-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide, 2-[[4-(4-butylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CCCCC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N)C3=CC=CC=C3,I
[Synonyms]
Oprea1_481255
ZINC04215740
ASN 04635419
2-[4-(4-Butyl-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide

[Structure]
Oprea1_481255,ZINC04215740,ASN 04635419,2-[4-(4-Butyl-phenyl)-5-phenyl

[ Properties Computed from Structure]
Molecular Weight366.47988 [g/mol]
Molecular FormulaC20H22N4OS
XLogP6.1
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count2
Exact Mass366.151432
MonoIsotopic Mass366.151432
Topological Polar Surface Area73.8
Heavy Atom Count26
Formal Charge0
Complexity436
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: 2-[[4-(4-butylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CCCCC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N)C3=CC=CC=C3
InChI: InChI=1/C20H22N4OS/c1-2-3-7-15-10-12-17(13-11-15)24-19(16-8-5-4-6-9-16)
22-23-20(24)26-14-18(21)25/h4-6,8-13H,2-3,7,14H2,1H3,(H2,21,25)/f/h21H2

 
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