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Chemical ID: 7314188
Chemical ID:
7314188
Name [?]:
3-(4-chlorophenyl)-5-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILES [?]:
COCCn1c(nnc1SCc2ccc(c(c2)F)OC)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H19ClFN3O2S/c1-25-10-9-24-18(14-4-6-15(20)7-5-14)22-23-19(24)27-12-13-3-8-17(26-2)16(21)11-13/h3-8,11H,9-10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,13,22,26,23,25,14,4,3,17,11,12,21,24,16,15,6,9,27,18,7,8,5,2,19,10/E:(4,5)(6,7)/rA:27nCOCCNCNNCSCCCCCCCFOCCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s6;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19ClFN3O2S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.221 |
Area: | 626.255 |
Solvation: | -5.43534 |
Coulombic: | -34.0898 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 407.89 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.01 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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