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Chemical ID: 7262367
Chemical ID:
7262367
Name [?]:
2-[[4-allyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1,2-dimethyl-propyl)-propanamide
SMILES [?]:
CC(C)C(C)(C#N)NC(=O)C(C)Sc1nnc(n1CC=C)c2ccc(cc2)F
InChi [?]:
InChI=1/C20H24FN5OS/c1-6-11-26-17(15-7-9-16(21)10-8-15)24-25-19(26)28-14(4)18(27)23-20(5,12-22)13(2)3/h6-10,13-14H,1,11H2,2-5H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:21,1,3,12,5,20,23,27,24,26,19,6,2,11,22,25,17,9,14,4,28,7,8,16,15,18,10,13/E:(2,3)(7,8)(9,10)/rA:28cCCCCCCNNCOCCSCNNCNCCCCCCCCCF/rB:s1;s2;s2;s4;s4;t6;s4;s8;d9;s9;s11;s11;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24FN5OS |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.558 |
Area: | 624.003 |
Solvation: | -4.04213 |
Coulombic: | -43.1866 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 401.502 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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