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Chemical ID: 5548806
Chemical ID:
5548806
Name [?]:
2-[4-methyl-5-(phenylcarbamoylmethylsulfanyl)-1,2,4-triazol-3-yl]-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)Cc2nnc(n2C)SCC(=O)Nc3ccccc3
InChi [?]:
InChI=1/C20H21N5O2S/c1-14-8-10-16(11-9-14)21-18(26)12-17-23-24-20(25(17)2)28-13-19(27)22-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,26)(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,17,26,25,27,24,28,3,7,4,6,11,19,2,23,5,12,9,20,15,8,22,13,14,16,10,21,18/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCCNCOCCNNCNCSCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N5O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1365 |
Area: | 639.452 |
Solvation: | -4.84978 |
Coulombic: | -50.8118 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.479 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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