Chemical ID: 4762213

Cc1c(c(n(n1)Cc2nc(cs2)C(C)(C)C)C)Br
Chemical ID:
4762213
Name [?]:
4-bromo-3,5-dimethyl-1-[(4-tert-butylthiazol-2-yl)methyl]pyrazole
SMILES [?]:
Cc1c(c(n(n1)Cc2nc(cs2)C(C)(C)C)C)Br
InChi [?]:
InChI=1/C13H18BrN3S/c1-8-12(14)9(2)17(16-8)6-11-15-10(7-18-11)13(3,4)5/h7H,6H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,14,15,16,7,11,2,4,10,8,3,13,18,9,6,5,12/E:(3,4,5)/rA:18nCCCCNNCCNCCSCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;s8s11;s10;s13;s13;s13;s4;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H18BrN3S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.75628
Area:470.261
Solvation:-2.00025
Coulombic:-9.96269
Bond Count [?]
All:19
Single:15
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:328.272
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:2.9
LogP (Chemaxon):3.71

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