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Chemical ID: 4458307
Chemical ID:
4458307
Name [?]:
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILES [?]:
COCCn1c(nnc1SCCOc2ccccc2Cl)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H19Cl2N3O2S/c1-25-11-10-24-18(14-6-8-15(20)9-7-14)22-23-19(24)27-13-12-26-17-5-3-2-4-16(17)21/h2-9H,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,22,26,23,25,4,3,12,11,21,24,19,14,6,9,27,20,7,8,5,2,13,10/E:(6,7)(8,9)/rA:27nCOCCNCNNCSCCOCCCCCCClCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s6;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19Cl2N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5557 |
Area: | 663.033 |
Solvation: | -4.02009 |
Coulombic: | -31.7846 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.345 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.77 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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