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Chemical ID: 4688085
Chemical ID:
4688085
Name [?]:
5-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]sulfanyl]-2H-1,2,4-triazol-3-amine
SMILES [?]:
c1c(cnc(c1Cl)Sc2nc([nH]n2)N)C(F)(F)F
InChi [?]:
InChI=1/C8H5ClF3N5S/c9-4-1-3(8(10,11)12)2-14-5(4)18-7-15-6(13)16-17-7/h1-2H,(H3,13,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,2,6,5,11,9,15,7,16,17,18,14,4,10,12,13,8/E:(10,11,12)/rA:18nCCCNCCClSCNCNNNCFFF/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;s9;d10;s11;d9s12;s11;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H5ClF3N5S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.90452 |
Area: | 422.682 |
Solvation: | -2.66253 |
Coulombic: | -57.0369 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 295.673 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.51 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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