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Chemical ID: 4454140
Chemical ID:
4454140
Name [?]:
N-(4-chloro-2-methyl-phenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)Cl)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C21H23ClN4O2S/c1-4-26-19(12-15-5-8-17(28-3)9-6-15)24-25-21(26)29-13-20(27)23-18-10-7-16(22)11-14(18)2/h5-11H,4,12-13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,19,29,2,23,27,15,24,26,14,17,21,9,18,22,16,25,13,4,10,7,20,12,5,6,3,11,28,8/E:(5,6)(8,9)/rA:29nCCNCNNCSCCONCCCCCCCClCCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;s4;s21;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23ClN4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4053 |
Area: | 675.437 |
Solvation: | -4.48061 |
Coulombic: | -39.875 |
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: | 5.53 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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