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Chemical ID: 3893022
Chemical ID:
3893022
Name [?]:
2-[[4-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1cccc(c1C)n2c(nnc2SCC(=O)N)c3ccc(cc3)O
InChi [?]:
InChI=1/C18H18N4O2S/c1-11-4-3-5-15(12(11)2)22-17(13-6-8-14(23)9-7-13)20-21-18(22)25-10-16(19)24/h3-9,23H,10H2,1-2H3,(H2,19,24)
InChi Info:
AuxInfo=1/1/N:1,8,4,3,5,20,24,21,23,15,2,7,19,22,6,16,10,13,18,11,12,9,25,17,14/E:(6,7)(8,9)/rA:25nCCCCCCCCNCNNCSCCONCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s11;s9d12;s13;s14;s15;d16;s16;s10;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1166 |
Area: | 547.77 |
Solvation: | -3.57763 |
Coulombic: | -54.0069 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.427 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.27 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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