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Chemical ID: 5341565
Chemical ID:
5341565
Name [?]:
2-[(5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(m-tolyl)acetamide
SMILES [?]:
Cc1cccc(c1)NC(=O)CSc2[nH]c(nn2)Cc3ccccc3
InChi [?]:
InChI=1/C18H18N4OS/c1-13-6-5-9-15(10-13)19-17(23)12-24-18-20-16(21-22-18)11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,23)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,4,3,20,24,5,7,18,11,2,19,6,15,9,13,8,14,16,17,10,12/E:(3,4)(7,8)/rA:24nCCCCCCCNCOCSCNCNNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;d15;d13s16;s15;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9871 |
Area: | 569.192 |
Solvation: | -3.24269 |
Coulombic: | -37.4652 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.48 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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