Chemical ID: 4789174

CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)F)F)COc3ccccc3
Chemical ID:
4789174
Name [?]:
N-(3,4-difluorophenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)F)F)COc3ccccc3
InChi [?]:
InChI=1/C19H18F2N4O2S/c1-2-25-17(11-27-14-6-4-3-5-7-14)23-24-19(25)28-12-18(26)22-13-8-9-15(20)16(21)10-13/h3-10H,2,11-12H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,28,14,15,18,21,9,13,23,16,17,4,10,7,20,19,12,5,6,3,11,22,8/E:(4,5)(6,7)/rA:28nCCNCNNCSCCONCCCCCCFFCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s16;s4;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H18F2N4O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.45384
Area:617.063
Solvation:-5.97273
Coulombic:-47.3535
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:404.435
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.96
LogP (Chemaxon):3.41

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Descriptor Annotations

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