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Chemical ID: 7219808
Chemical ID:
7219808
Name [?]:
(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-azanide
SMILES [?]:
Cc1c(c(n[nH]1)C)S(=O)(=O)[N-]c2ncn(n2)Cc3cccc(c3)F
InChi [?]:
InChI=1/C14H14FN6O2S/c1-9-13(10(2)18-17-9)24(22,23)20-14-16-8-21(19-14)7-11-4-3-5-12(15)6-11/h3-6,8H,7H2,1-2H3,(H-,17,18,19,20)/q-1
InChi Info:
AuxInfo=1/2/N:1,7,20,19,21,23,17,14,2,4,18,22,3,12,24,13,6,5,16,11,15,9,10,8/E:(1,2)(9,10)(17,18)(22,23)/CRV:20-1,24.6/rA:24nCCCCNNCSOON-CNCNNCCCCCCCF/rB:s1;d2;s3;d4;s2s5;s4;s3;d8;d8;s8;s11;s12;d13;s14;d12s15;s15;s17;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14FN6O2S- |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.391 |
Area: | 527.199 |
Solvation: | -36.571 |
Coulombic: | 2.77751 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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