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Chemical ID: 7389374
Chemical ID:
7389374
Name [?]:
2-[[4-allyl-5-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)c3ccccc3C
InChi [?]:
InChI=1/C21H22N4OS/c1-4-13-25-20(18-8-6-5-7-16(18)3)23-24-21(25)27-14-19(26)22-17-11-9-15(2)10-12-17/h4-12H,1,13-14H2,2-3H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:20,1,27,19,24,23,25,22,3,7,4,6,18,11,2,26,5,21,9,16,13,8,15,14,17,10,12/E:(9,10)(11,12)/rA:27nCCCCCCCNCOCSCNNCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4OS |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4273 |
Area: | 613.673 |
Solvation: | -2.91453 |
Coulombic: | -36.0064 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.02 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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