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Chemical ID: 5589674
Chemical ID:
5589674
Name [?]:
N-cyclopropyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILES [?]:
c1ccc(cc1)n2cnnc2SCC(=O)NC3CC3
InChi [?]:
InChI=1/C13H14N4OS/c18-12(15-10-6-7-10)8-19-13-16-14-9-17(13)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,15,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,18,19,13,8,17,4,14,11,9,16,10,7,15,12/E:(2,3)(4,5)(6,7)/rA:19nCCCCCCNCNNCSCCONCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;s17s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N4OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15978 |
Area: | 477.698 |
Solvation: | -2.78268 |
Coulombic: | -31.8556 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 274.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.12 |
LogP (Chemaxon): | 0.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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