Chemical ID: 5566151

COc1ccc(cc1OC)C(=O)CSc2nnc(n2c3ccccc3)c4ccco4
Chemical ID:
5566151
Name [?]:
1-(3,4-dimethoxyphenyl)-2-[[5-(2-furyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
COc1ccc(cc1OC)C(=O)CSc2nnc(n2c3ccccc3)c4ccco4
InChi [?]:
InChI=1/C22H19N3O4S/c1-27-18-11-10-15(13-20(18)28-2)17(26)14-30-22-24-23-21(19-9-6-12-29-19)25(22)16-7-4-3-5-8-16/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,23,22,24,28,21,25,27,5,4,29,7,13,6,20,11,3,26,8,18,15,17,16,19,12,2,9,30,14/E:(4,5)(7,8)/rA:30nCOCCCCCCOCCOCSCNNCNCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19N3O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.16578
Area:644.839
Solvation:-6.9552
Coulombic:-42.2769
Bond Count [?]
All:33
Single:22
Double:11
Rotors:8
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:421.47
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.94
LogP (Chemaxon):3.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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