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Chemical ID: 7372285
Chemical ID:
7372285
Name [?]:
N-(3-fluoro-4-methyl-phenyl)-2-[[5-(2-fluorophenyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cc1ccc(cc1F)NC(=O)CSc2nnc(n2CC(C)C)c3ccccc3F
InChi [?]:
InChI=1/C21H22F2N4OS/c1-13(2)11-27-20(16-6-4-5-7-17(16)22)25-26-21(27)29-12-19(28)24-15-9-8-14(3)18(23)10-15/h4-10,13H,11-12H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:21,22,1,25,26,24,27,3,4,6,19,12,20,2,5,23,28,7,10,17,14,29,8,9,16,15,18,11,13/E:(1,2)/rA:29nCCCCCCCFNCOCSCNNCNCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;s20;s20;s17;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22F2N4OS |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8058 |
Area: | 615.429 |
Solvation: | -4.57993 |
Coulombic: | -41.1358 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.16 |
LogP (Chemaxon): | 5.26 |
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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