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Chemical ID: 5587032
Chemical ID:
5587032
Name [?]:
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILES [?]:
CCOc1ccc(cc1)OCCSc2nnc(n2C)c3cccc(c3)OC
InChi [?]:
InChI=1/C20H23N3O3S/c1-4-25-16-8-10-17(11-9-16)26-12-13-27-20-22-21-19(23(20)2)15-6-5-7-18(14-15)24-3/h5-11,14H,4,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,27,2,22,21,23,5,9,6,8,11,12,25,20,4,7,24,17,14,16,15,18,26,3,10,13/E:(8,9)(10,11)/rA:27nCCOCCCCCCOCCSCNNCNCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;d14;s15;d16;s14s17;s18;s17;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8522 |
Area: | 635.862 |
Solvation: | -5.04438 |
Coulombic: | -35.7842 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 385.481 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.97 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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