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Chemical ID: 7374932
Chemical ID:
7374932
Name [?]:
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)-acetamide
SMILES [?]:
c1ccc(c(c1)c2nnc(n2N)SCC(=O)N(CCC#N)c3ccc(cc3)F)F
InChi [?]:
InChI=1/C19H16F2N6OS/c20-13-6-8-14(9-7-13)26(11-3-10-22)17(28)12-29-19-25-24-18(27(19)23)15-4-1-2-5-16(15)21/h1-2,4-9H,3,11-12,23H2
InChi Info:
AuxInfo=1/0/N:1,2,19,6,3,24,26,23,27,20,18,14,25,22,5,4,15,7,10,28,29,21,12,8,9,17,11,16,13/E:(6,7)(8,9)/rA:29nCCCCCCCNNCNNSCCONCCCNCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s10;s13;s14;d15;s15;s17;s18;s19;t20;s17;s22;d23;s24;d25;d22s26;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16F2N6OS |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.705 |
Area: | 638.671 |
Solvation: | -6.26178 |
Coulombic: | -47.1917 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.433 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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