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Chemical ID: 5302587
Chemical ID:
5302587
Name [?]:
N-(2-chloro-4,6-dimethyl-phenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2c(cc(cc2Cl)C)C)COc3ccccc3
InChi [?]:
InChI=1/C21H23ClN4O2S/c1-4-26-18(12-28-16-8-6-5-7-9-16)24-25-21(26)29-13-19(27)23-20-15(3)10-14(2)11-17(20)22/h5-11H,4,12-13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,20,21,2,27,26,28,25,29,15,17,22,9,16,14,24,18,4,10,13,7,19,12,5,6,3,11,23,8/E:(6,7)(8,9)/rA:29nCCNCNNCSCCONCCCCCCClCCCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s14;s4;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23ClN4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4164 |
Area: | 672.542 |
Solvation: | -4.39716 |
Coulombic: | -41.3071 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 430.952 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.92 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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