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Chemical ID: 7329662
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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