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Chemical ID: 5102136
Chemical ID:
5102136
Name [?]:
3-(2-chlorophenyl)-5-phenyl-2H-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)c2nc([nH]n2)c3ccccc3Cl
InChi [?]:
InChI=1/C14H10ClN3/c15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h1-9H,(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,15,3,5,13,16,4,12,17,7,9,18,8,11,10/E:(2,3)(6,7)/rA:18nCCCCCCCNCNNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;d13;s14;d15;d12s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClN3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14429 |
Area: | 427.866 |
Solvation: | -1.55237 |
Coulombic: | -20.2124 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 255.702 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.77 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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