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Chemical ID: 7215273
Chemical ID:
7215273
Name [?]:
N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]-1,3,5-trimethyl-pyrazole-4-carboxamide
SMILES [?]:
CCSc1nnc(n1NC(=O)c2c(nn(c2C)C)C)C(F)F
InChi [?]:
InChI=1/C12H16F2N6OS/c1-5-22-12-16-15-10(9(13)14)20(12)18-11(21)8-6(2)17-19(4)7(8)3/h9H,5H2,1-4H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,19,17,18,2,13,16,12,20,7,10,4,21,22,6,5,14,9,15,8,11,3/E:(13,14)/rA:22nCCSCNNCNNCOCCNNCCCCCFF/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s10;s12;d13;s14;d12s15;s16;s15;s13;s7;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16F2N6OS |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.26343 |
Area: | 490.597 |
Solvation: | -5.0015 |
Coulombic: | -40.2364 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 330.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.6 |
LogP (Chemaxon): | 0.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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