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Chemical ID: 7219601
Chemical ID:
7219601
Name [?]:
[1-(difluoromethyl)-3,5-dimethyl-pyrazol-4-yl]sulfonyl-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-azanide
SMILES [?]:
Cc1c(c(n(n1)C(F)F)C)S(=O)(=O)[N-]c2ncn(n2)Cc3ccccc3F
InChi [?]:
InChI=1/C15H14F3N6O2S/c1-9-13(10(2)24(20-9)14(17)18)27(25,26)22-15-19-8-23(21-15)7-11-5-3-4-6-12(11)16/h3-6,8,14H,7H2,1-2H3/q-1
InChi Info:
AuxInfo=1/0/N:1,10,23,24,22,25,20,17,2,4,21,26,3,7,15,27,8,9,16,6,19,14,18,5,12,13,11/E:(17,18)(25,26)/CRV:22-1,27.6/rA:27nCCCCNNCFFCSOON-CNCNNCCCCCCCF/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;s4;s3;d11;d11;s11;s14;s15;d16;s17;d15s18;s18;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14F3N6O2S- |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.3845 |
Area: | 557.411 |
Solvation: | -38.3198 |
Coulombic: | -3.17113 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.372 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.22 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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