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Chemical ID: 4879535
Chemical ID:
4879535
Name [?]:
N-(3,4-difluorophenyl)-2-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccc(c(c2)F)F)c3ccco3
InChi [?]:
InChI=1/C15H12F2N4O2S/c1-21-14(12-3-2-6-23-12)19-20-15(21)24-8-13(22)18-9-4-5-10(16)11(17)7-9/h2-7H,8H2,1H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,22,21,13,14,23,17,8,12,15,16,20,9,3,6,19,18,11,4,5,2,10,24,7/rA:24nCNCNNCSCCONCCCCCCFFCCCCO/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s15;s3;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12F2N4O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.21257 |
Area: | 531.969 |
Solvation: | -5.08666 |
Coulombic: | -46.695 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.55 |
LogP (Chemaxon): | 2.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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