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Chemical ID: 5302268
Chemical ID:
5302268
Name [?]:
N-(3-chloro-4-fluoro-phenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)Cl)F)c3ccccc3OC
InChi [?]:
InChI=1/C19H18ClFN4O2S/c1-3-25-18(13-6-4-5-7-16(13)27-2)23-24-19(25)28-11-17(26)22-12-8-9-15(21)14(20)10-12/h4-10H,3,11H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,28,2,23,24,22,25,14,15,18,9,13,21,17,16,26,10,4,7,19,20,12,5,6,3,11,27,8/rA:28nCCNCNNCSCCONCCCCCCClFCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s4;s21;d22;s23;d24;d21s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClFN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4389 |
Area: | 629.412 |
Solvation: | -5.29635 |
Coulombic: | -43.8679 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.889 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.65 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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