Chemical ID: 7165884

CCSc1nnc(n1NC(=O)C(C)n2c(c(c(n2)C(F)(F)F)Br)C)C(F)F
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue