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以后职位: 2分快3 » 质料 » 化学物质数据库 » ZINC04511712,BAS 12975162,AO-365/43301159,A4046/0172556, 6-[(4-chlorop

ZINC04511712,BAS 12975162,AO-365/43301159,A4046/0172556, 6-[(4-chlorop

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摘 要:ZINC04511712,BAS 12975162,AO-365/43301159,A4046/0172556, 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,,4-b][1,3,4]thiadiazole,Canonical SMILES: COC1=C(C=C(C=C1)C2=NN=C3N2N=C(S3)CC4=CC=C(C=C4)Cl)OC,InChI: InChI=1/C18H15ClN4O2S/
[Synonyms]
ZINC04511712
BAS 12975162
AO-365/43301159
A4046/0172556

[Structure]
ZINC04511712,BAS 12975162,AO-365/43301159,A4046/0172556, 6-[(4-chlorop

[ Properties Computed from Structure]
Molecular Weight386.8553 [g/mol]
Molecular FormulaC18H15ClN4O2S
XLogP5.1
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass386.060424
MonoIsotopic Mass386.060424
Topological Polar Surface Area61.5
Heavy Atom Count26
Formal Charge0
Complexity469
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: 6-[(4-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,
4-b][1,3,4]thiadiazole
Canonical SMILES: COC1=C(C=C(C=C1)C2=NN=C3N2N=C(S3)CC4=CC=C(C=C4)Cl)OC
InChI: InChI=1/C18H15ClN4O2S/c1-24-14-8-5-12(10-15(14)25-2)17-20-21-18-23(17)
22-16(26-18)9-11-3-6-13(19)7-4-11/h3-8,10H,9H2,1-2H3

 
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