Chemical ID: 5448293

Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccccc3F
Chemical ID:
5448293
Name [?]:
2-[5-[(2-fluorophenyl)carbamoylmethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-(o-tolyl)acetamide
SMILES [?]:
Cc1ccccc1NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccccc3F
InChi [?]:
InChI=1/C20H20FN5O2S/c1-13-7-3-5-9-15(13)22-18(27)11-17-24-25-20(26(17)2)29-12-19(28)23-16-10-6-4-8-14(16)21/h3-10H,11-12H2,1-2H3,(H,22,27)(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,17,4,26,5,25,3,27,6,24,11,19,2,28,7,23,12,9,20,15,29,8,22,13,14,16,10,21,18/rA:29nCCCCCCCNCOCCNNCNCSCCONCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20FN5O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.875
Area:642.05
Solvation:-5.17626
Coulombic:-55.1721
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:413.47
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.76
LogP (Chemaxon):1.99

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