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Chemical ID: 5296945
Chemical ID:
5296945
Name [?]:
2-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(m-tolyl)acetamide
SMILES [?]:
Cc1cccc(c1)NC(=O)CSc2nnc(n2CC=C)c3cccc(c3)OC
InChi [?]:
InChI=1/C21H22N4O2S/c1-4-11-25-20(16-8-6-10-18(13-16)27-3)23-24-21(25)28-14-19(26)22-17-9-5-7-15(2)12-17/h4-10,12-13H,1,11,14H2,2-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:20,1,28,19,4,23,3,22,5,24,18,7,26,11,2,21,6,25,9,16,13,8,15,14,17,10,27,12/rA:28nCCCCCCCNCOCSCNNCNCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5839 |
Area: | 629.996 |
Solvation: | -4.166 |
Coulombic: | -42.2763 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.5 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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