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Chemical ID: 3851360
Chemical ID:
3851360
Name [?]:
2-[[5-[(4-chloro-3-methyl-phenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone
SMILES [?]:
Cc1cc(ccc1Cl)OCc2nnc(n2C)SCC(=O)c3ccccc3
InChi [?]:
InChI=1/C19H18ClN3O2S/c1-13-10-15(8-9-16(13)20)25-11-18-21-22-19(23(18)2)26-12-17(24)14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,24,23,25,22,26,5,6,3,10,18,2,21,4,7,19,11,14,8,12,13,15,20,9,17/E:(4,5)(6,7)/rA:26nCCCCCCCClOCCNNCNCSCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s12;d13;s11s14;s15;s14;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClN3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4213 |
Area: | 624.545 |
Solvation: | -4.19238 |
Coulombic: | -29.4164 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.884 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.65 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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