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Chemical ID: 4607169
Chemical ID:
4607169
Name [?]:
1-[[2-(2,4-dichlorophenyl)-4-(methylsulfonyloxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILES [?]:
CS(=O)(=O)OCC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,22,8,6,12,16,14,21,7,18,23,10,25,24,15,17,13,3,4,9,5,11,2/E:(20,21)/CRV:25.6/rA:25cCSOOOCCCOCOCNCNCNCCCCCCClCl/rB:s1;d2;d2;s2;s5;s6;s7;s8;s9;s7s10;s10;s12;s13;d14;s15;s13d16;s10;s18;d19;s20;d21;d18s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15Cl2N3O5S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.35913 |
Area: | 548.439 |
Solvation: | -6.35184 |
Coulombic: | -32.8991 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.258 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.47 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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