Chemical ID: 5297980

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)c3ccc(cc3)Cl
Chemical ID:
5297980
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H15Cl2F3N4OS/c1-2-28-17(11-3-5-12(20)6-4-11)26-27-18(28)30-10-16(29)25-13-7-8-15(21)14(9-13)19(22,23)24/h3-9H,2,10H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,25,29,26,28,14,15,18,9,24,27,13,17,16,10,4,7,19,30,23,20,21,22,12,5,6,3,11,8/E:(3,4)(5,6)(22,23,24)/rA:30nCCNCNNCSCCONCCCCCCCFFFClCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s16;s4;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15Cl2F3N4OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.8565
Area:660.031
Solvation:-3.64426
Coulombic:-52.149
Bond Count [?]
All:32
Single:23
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:475.315
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:7.12
LogP (Chemaxon):5.56

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Descriptor Annotations

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