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Chemical ID: 4789174
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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