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Chemical ID: 5182961
Chemical ID:
5182961
Name [?]:
5-methyl-1-[3-(trifluoromethyl)phenyl]-triazole
SMILES [?]:
Cc1cnnn1c2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C10H8F3N3/c1-7-6-14-15-16(7)9-4-2-3-8(5-9)10(11,12)13/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,8,12,3,2,11,7,13,14,15,16,4,5,6/E:(11,12,13)/rA:16nCCCNNNCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8F3N3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.48081 |
Area: | 361.631 |
Solvation: | -2.55997 |
Coulombic: | -21.7549 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 227.186 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.32 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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