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Chemical ID: 4466205
Chemical ID:
4466205
Name [?]:
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)-acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2cccc(c2)SC)COc3ccccc3Cl
InChi [?]:
InChI=1/C19H19ClN4O2S2/c1-24-17(11-26-16-9-4-3-8-15(16)20)22-23-19(24)28-12-18(25)21-13-6-5-7-14(10-13)27-2/h3-10H,11-12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,19,25,24,14,13,15,26,23,17,20,8,12,16,27,22,3,9,6,28,11,4,5,2,10,21,18,7/rA:28nCNCNNCSCCONCCCCCCSCCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s18;s3;s20;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN4O2S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9016 |
Area: | 672.15 |
Solvation: | -4.90217 |
Coulombic: | -41.4208 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 434.965 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.58 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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