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Chemical ID: 4502580
Chemical ID:
4502580
Name [?]:
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCC(=O)N)c3ccccc3O
InChi [?]:
InChI=1/C16H14N4O2S/c17-14(22)10-23-16-19-18-15(12-8-4-5-9-13(12)21)20(16)11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,17,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,3,5,18,21,13,4,17,22,14,8,11,16,9,10,7,23,15,12/E:(2,3)(6,7)/rA:23nCCCCCCNCNNCSCCONCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s8;s17;d18;s19;d20;d17s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N4O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.30671 |
Area: | 516.15 |
Solvation: | -3.59705 |
Coulombic: | -54.537 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 326.374 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.61 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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