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Chemical ID: 7153550
Chemical ID:
7153550
Name [?]:
2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-(1,2,4-triazol-4-yl)acetamide
SMILES [?]:
Cc1c(c(nn1CC(=O)Nn2cnnc2)C(F)F)Br
InChi [?]:
InChI=1/C9H9BrF2N6O/c1-5-7(10)8(9(11)12)16-18(5)2-6(19)15-17-3-13-14-4-17/h3-4,9H,2H2,1H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,7,12,15,2,8,3,4,16,19,17,18,13,14,10,5,11,6,9/E:(3,4)(11,12)(13,14)/rA:19nCCCCNNCCONNCNNCCFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;d12;s13;s11d14;s4;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9BrF2N6O |
All Atoms: | 28 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.22129 |
Area: | 441.137 |
Solvation: | -5.80712 |
Coulombic: | -36.135 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.108 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.82 |
LogP (Chemaxon): | -1.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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