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Chemical ID: 7328230
Chemical ID:
7328230
Name [?]:
1-(3,4-difluorophenyl)-2-[[4-propyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
CCCn1c(nnc1SCC(=O)c2ccc(c(c2)F)F)c3ccncc3
InChi [?]:
InChI=1/C18H16F2N4OS/c1-2-9-24-17(12-5-7-21-8-6-12)22-23-18(24)26-11-16(25)13-3-4-14(19)15(20)10-13/h3-8,10H,2,9,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,22,26,23,25,3,18,10,21,13,16,17,11,5,8,20,19,24,6,7,4,12,9/E:(5,6)(7,8)/rA:26nCCCNCNNCSCCOCCCCCCFFCCCNCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s16;s5;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F2N4OS |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.9536 |
Area: | 569.941 |
Solvation: | -5.29494 |
Coulombic: | -31.6005 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 374.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.97 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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