Chemical ID: 7314188

COCCn1c(nnc1SCc2ccc(c(c2)F)OC)c3ccc(cc3)Cl
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

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