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Chemical ID: 4926817
Chemical ID:
4926817
Name [?]:
[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)-1-(1,2,4-triazol-1-ylmethyl)ethyl] acetate
SMILES [?]:
CC(=O)OC(Cn1cncn1)(Cn2cncn2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C15H14Cl2N6O2/c1-11(24)25-15(5-22-9-18-7-20-22,6-23-10-19-8-21-23)13-3-2-12(16)4-14(13)17/h2-4,7-10H,5-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,22,6,12,10,16,8,14,2,21,18,23,5,25,24,9,15,11,17,7,13,3,4/E:(5,6)(7,8)(9,10)(18,19)(20,21)(22,23)/rA:25nCCOOCCNCNCNCNCNCNCCCCCCClCl/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;s7d10;s5;s12;s13;d14;s15;s13d16;s5;s18;d19;s20;d21;d18s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14Cl2N6O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.30723 |
Area: | 497.504 |
Solvation: | -4.13036 |
Coulombic: | -36.2058 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.216 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.05 |
LogP (Chemaxon): | 1.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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