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Chemical ID: 4703670
Chemical ID:
4703670
Name [?]:
ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILES [?]:
CCOC(=O)c1nc(n(n1)c2cc(cc(c2)Cl)Cl)C
InChi [?]:
InChI=1/C12H11Cl2N3O2/c1-3-19-12(18)11-15-7(2)17(16-11)10-5-8(13)4-9(14)6-10/h4-6H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,14,12,16,8,13,15,11,6,4,18,17,7,10,9,5,3/E:(5,6)(8,9)(13,14)/rA:19nCCOCOCNCNNCCCCCCClClC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s11;d12;s13;d14;d11s15;s15;s13;s8;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11Cl2N3O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4142 |
Area: | 496.016 |
Solvation: | -1.9862 |
Coulombic: | -33.7587 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 300.14 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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