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Chemical ID: 6443546
Chemical ID:
6443546
Name [?]:
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccccc2)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H19ClN4O2S/c1-2-24-17(12-26-16-10-8-14(20)9-11-16)22-23-19(24)27-13-18(25)21-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,18,23,25,22,26,19,9,24,13,21,4,10,7,27,12,5,6,3,11,20,8/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCNCNNCSCCONCCCCCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s4;s19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClN4O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6094 |
Area: | 638.641 |
Solvation: | -4.3566 |
Coulombic: | -41.135 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.899 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.26 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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