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Chemical ID: 5298199
Chemical ID:
5298199
Name [?]:
N-(3-chloro-4-methoxy-phenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)OC)c3cccc(c3)Cl
InChi [?]:
InChI=1/C19H18Cl2N4O2S/c1-3-25-18(12-5-4-6-13(20)9-12)23-24-19(25)28-11-17(26)22-14-7-8-16(27-2)15(21)10-14/h4-10H,3,11H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,21,2,24,23,25,14,15,27,18,9,22,26,13,17,16,10,4,7,28,19,12,5,6,3,11,20,8/rA:28nCCNCNNCSCCONCCCCCCClOCCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s20;s4;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18Cl2N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0776 |
Area: | 655.266 |
Solvation: | -4.30406 |
Coulombic: | -41.0968 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.11 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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