Chemical ID: 4688085

c1c(cnc(c1Cl)Sc2nc([nH]n2)N)C(F)(F)F
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

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