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Chemical ID: 4766183
Chemical ID:
4766183
Name [?]:
4-[[5-(2-furyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
COc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)C#N)c4ccco4
InChi [?]:
InChI=1/C21H16N4O2S/c1-26-18-10-8-17(9-11-18)25-20(19-3-2-12-27-19)23-24-21(25)28-14-16-6-4-15(13-22)5-7-16/h2-12H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,18,20,17,21,5,7,4,8,27,22,15,19,16,6,3,24,10,13,23,11,12,9,2,28,14/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCOCCCCCCNCNNCSCCCCCCCCNCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;t22;s10;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4355 |
Area: | 617.402 |
Solvation: | -3.99958 |
Coulombic: | -32.4659 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.444 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.41 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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