Chemical ID: 4481225

C=CCn1c(nnc1SCC(=O)Nc2ccccc2F)COc3ccccc3
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

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Descriptor Annotations

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