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Chemical ID: 4481225
Chemical ID:
4481225
Name [?]:
2-[[4-allyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)-acetamide
SMILES [?]:
C=CCn1c(nnc1SCC(=O)Nc2ccccc2F)COc3ccccc3
InChi [?]:
InChI=1/C20H19FN4O2S/c1-2-12-25-18(13-27-15-8-4-3-5-9-15)23-24-20(25)28-14-19(26)22-17-11-7-6-10-16(17)21/h2-11H,1,12-14H2,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,17,16,24,28,18,15,3,21,10,23,19,14,5,11,8,20,13,6,7,4,12,22,9/E:(4,5)(8,9)/rA:28nCCCNCNNCSCCONCCCCCCFCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s5;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19FN4O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7167 |
Area: | 623.052 |
Solvation: | -4.85957 |
Coulombic: | -46.9221 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.99 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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