Chemical ID: 7299330

Cc1cccc(c1)n2c(nnc2SCC(=O)NC3CC3)c4ccc(cc4)Cl
Chemical ID:
7299330
Name [?]:
2-[[5-(4-chlorophenyl)-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-acetamide
SMILES [?]:
Cc1cccc(c1)n2c(nnc2SCC(=O)NC3CC3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H19ClN4OS/c1-13-3-2-4-17(11-13)25-19(14-5-7-15(21)8-6-14)23-24-20(25)27-12-18(26)22-16-9-10-16/h2-8,11,16H,9-10,12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,22,26,23,25,19,20,7,14,2,21,24,18,6,15,9,12,27,17,10,11,8,16,13/E:(5,6)(7,8)(9,10)/rA:27nCCCCCCCNCNNCSCCONCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;s18s19;s9;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19ClN4OS
All Atoms:46
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:13.0794
Area:627.385
Solvation:-2.60519
Coulombic:-35.1336
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:398.91
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.13
LogP (Chemaxon):3.93

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