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ASN 03018098 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,,4-tri

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摘 要:ASN 03018098 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide,Canonical SMILES: CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Cl)CCC3=NC4=CC=CC=C4N3,InChI: InChI=1/C20H19ClN6OS/c1-27-18(11-10-17-23-15-4-2-3-5
[Synonyms]
ASN 03018098
[Structure]
ASN 03018098 2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,,4-tri

[ Properties Computed from Structure]
Molecular Weight426.92246 [g/mol]
Molecular FormulaC20H19ClN6OS
XLogP4.4
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count4
Exact Mass426.102958
MonoIsotopic Mass426.102958
Topological Polar Surface Area88.5
Heavy Atom Count29
Formal Charge0
Complexity549
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-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
Canonical SMILES: CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Cl)CCC3=NC4=CC=CC=C4N3
InChI: InChI=1/C20H19ClN6OS/c1-27-18(11-10-17-23-15-4-2-3-5-16(15)24-17)25-26-
20(27)29-12-19(28)22-14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,28)(H,
23,24)/f/h22-23H

 
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