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Chemical ID: 5299399
Chemical ID:
5299399
Name [?]:
isopropyl 2-[[5-(2-furyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
CC(C)OC(=O)CSc1nnc(n1c2ccc(cc2)OC)c3ccco3
InChi [?]:
InChI=1/C18H19N3O4S/c1-12(2)25-16(22)11-26-18-20-19-17(15-5-4-10-24-15)21(18)13-6-8-14(23-3)9-7-13/h4-10,12H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,21,24,23,15,19,16,18,25,7,2,14,17,22,5,12,9,11,10,13,6,20,26,4,8/E:(1,2)(6,7)(8,9)/rA:26nCCCOCOCSCNNCNCCCCCCOCCCCCO/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s12;d22;s23;d24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3447 |
Area: | 591.228 |
Solvation: | -4.43597 |
Coulombic: | -45.5872 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 373.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.56 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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