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Chemical ID: 7165884
Chemical ID:
7165884
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-propanamide
SMILES [?]:
CCSc1nnc(n1NC(=O)C(C)n2c(c(c(n2)C(F)(F)F)Br)C)C(F)F
InChi [?]:
InChI=1/C13H14BrF5N6OS/c1-4-27-12-21-20-10(9(15)16)25(12)23-11(26)6(3)24-5(2)7(14)8(22-24)13(17,18)19/h6,9H,4H2,1-3H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,24,13,2,15,12,16,17,25,7,10,4,19,23,26,27,20,21,22,6,5,18,9,14,8,11,3/E:(15,16)(17,18,19)/rA:27cCCSCNNCNNCOCCNCCCNCFFFBrCCFF/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s10;s12;s12;s14;d15;s16;s14d17;s17;s19;s19;s19;s16;s15;s7;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14BrF5N6OS |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.05881 |
Area: | 574.566 |
Solvation: | -6.30536 |
Coulombic: | -59.5799 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 477.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.39 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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