Chemical ID: 7329662

CC(C)n1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)OC
Chemical ID:
7329662
Name [?]:
1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[[4-isopropyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
CC(C)n1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C22H23N3O4S/c1-14(2)25-21(15-4-7-17(27-3)8-5-15)23-24-22(25)30-13-18(26)16-6-9-19-20(12-16)29-11-10-28-19/h4-9,12,14H,10-11,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,30,24,28,14,25,27,15,21,20,18,10,2,23,13,26,11,16,17,5,8,6,7,4,12,29,22,19,9/E:(1,2)(4,5)(7,8)/rA:30nCCCNCNNCSCCOCCCCCCOCCOCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s5;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23N3O4S
All Atoms:53
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.4098
Area:646.531
Solvation:-5.75351
Coulombic:-44.0834
Bond Count [?]
All:33
Single:24
Double:9
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:425.502
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.53
LogP (Chemaxon):3.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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