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Chemical ID: 4465119
Chemical ID:
4465119
Name [?]:
2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)OC(C)c2nnc(n2C)SCC(=O)Nc3cccc(c3)SC
InChi [?]:
InChI=1/C22H26N4O2S2/c1-5-16-9-11-18(12-10-16)28-15(2)21-24-25-22(26(21)3)30-14-20(27)23-17-7-6-8-19(13-17)29-4/h6-13,15H,5,14H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,11,17,30,2,25,24,26,4,8,5,7,28,19,10,3,23,6,27,20,12,15,22,13,14,16,21,9,29,18/E:(9,10)(11,12)/rA:30cCCCCCCCCOCCCNNCNCSCCONCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s10;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O2S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.994 |
Area: | 702.741 |
Solvation: | -4.57451 |
Coulombic: | -42.0472 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 442.6 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.38 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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