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Chemical ID: 7094162
Chemical ID:
7094162
Name [?]:
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-acetamide
SMILES [?]:
CCc1[nH]c(nn1)SCC(=O)Nc2ccc(cc2)F
InChi [?]:
InChI=1/C12H13FN4OS/c1-2-10-15-12(17-16-10)19-7-11(18)14-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,18)(H,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,15,17,14,18,9,16,13,3,10,5,19,12,4,7,6,11,8/E:(3,4)(5,6)/rA:19nCCCNCNNSCCONCCCCCCF/rB:s1;s2;s3;s4;d5;d3s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13FN4OS |
All Atoms: | 32 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.27264 |
Area: | 473.022 |
Solvation: | -3.55292 |
Coulombic: | -39.052 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 280.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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