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Chemical ID: 3638019
Chemical ID:
3638019
Name [?]:
2-[[5-(2-hydroxyphenyl)-2H-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CSc2[nH]nc(n2)c3ccccc3O
InChi [?]:
InChI=1/C17H16N4O2S/c1-11-6-8-12(9-7-11)18-15(23)10-24-17-19-16(20-21-17)13-4-2-3-5-14(13)22/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,3,7,4,6,11,2,5,18,23,9,16,13,8,17,15,14,24,10,12/E:(6,7)(8,9)/rA:24nCCCCCCCNCOCSCNNCNCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s14;d15;d13s16;s16;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84009 |
Area: | 555.009 |
Solvation: | -4.03513 |
Coulombic: | -54.0888 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.401 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.46 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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