Chemical ID: 5121978

CCn1c(nnc1SCC(=O)Nc2ccccc2C(F)(F)F)c3ccc(cc3)Cl
Chemical ID:
5121978
Name [?]:
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccccc2C(F)(F)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H16ClF3N4OS/c1-2-27-17(12-7-9-13(20)10-8-12)25-26-18(27)29-11-16(28)24-15-6-4-3-5-14(15)19(21,22)23/h3-10H,2,11H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,14,24,28,25,27,9,23,26,18,13,10,4,7,19,29,20,21,22,12,5,6,3,11,8/E:(7,8)(9,10)(21,22,23)/rA:29nCCNCNNCSCCONCCCCCCCFFFCCCCCCCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s19;s19;s4;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16ClF3N4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.5232
Area:627.366
Solvation:-3.16098
Coulombic:-53.3982
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:440.871
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.5
LogP (Chemaxon):5.04

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Descriptor Annotations

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