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Chemical ID: 7165408
Chemical ID:
7165408
Name [?]:
5-(difluoromethyl)-4-[(1,3-dimethylpyrazol-4-yl)methyleneamino]-1,2,4-triazole-3-thiol
SMILES [?]:
Cc1c(cn(n1)C)C=Nn2c(nnc2S)C(F)F
InChi [?]:
InChI=1/C9H10F2N6S/c1-5-6(4-16(2)15-5)3-12-17-8(7(10)11)13-14-9(17)18/h3-4,7H,1-2H3,(H,14,18)
InChi Info:
AuxInfo=1/1/N:1,7,8,4,2,3,16,11,14,17,18,9,12,13,6,5,10,15/E:(10,11)/rA:18nCCCCNNCCNNCNNCSCFF/rB:s1;s2;d3;s4;d2s5;s5;s3;w8;s9;s10;d11;s12;s10d13;s14;s11;s16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10F2N6S |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.7445 |
Area: | 431.723 |
Solvation: | -5.04858 |
Coulombic: | -23.7214 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 272.279 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.61 |
LogP (Chemaxon): | 0.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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