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Chemical ID: 3854597
Chemical ID:
3854597
Name [?]:
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2cccc(c2)OC)COc3ccc(cc3)Br
InChi [?]:
InChI=1/C20H21BrN4O3S/c1-3-25-18(12-28-16-9-7-14(21)8-10-16)23-24-20(25)29-13-19(26)22-15-5-4-6-17(11-15)27-2/h4-11H,3,12-13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,2,15,14,16,25,27,24,28,18,21,9,26,13,23,17,4,10,7,29,12,5,6,3,11,19,22,8/E:(7,8)(9,10)/rA:29nCCNCNNCSCCONCCCCCCOCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s4;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21BrN4O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9872 |
Area: | 671.972 |
Solvation: | -5.81214 |
Coulombic: | -46.9931 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 477.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.35 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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