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Chemical ID: 7336737
Chemical ID:
7336737
Name [?]:
3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
SMILES [?]:
c1ccc(cc1)C(c2ccccc2)Sc3nnc(n3c4ccccc4F)c5cccnc5
InChi [?]:
InChI=1/C26H19FN4S/c27-22-15-7-8-16-23(22)31-25(21-14-9-17-28-18-21)29-30-26(31)32-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-18,24H
InChi Info:
AuxInfo=1/0/N:1,11,2,6,10,12,23,22,29,3,5,9,13,28,24,21,30,32,4,8,27,25,20,7,18,15,26,31,17,16,19,14/E:(1,2)(3,4,5,6)(10,11,12,13)(19,20)/rA:32nCCCCCCCCCCCCCSCNNCNCCCCCCFCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s25;s18;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H19FN4S |
All Atoms: | 51 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4471 |
Area: | 632.883 |
Solvation: | -3.37502 |
Coulombic: | -26.0721 |
Bond Count [?]
All: | 36 |
Single: | 22 |
Double: | 14 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.52 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 7.47 |
LogP (Chemaxon): | 6.18 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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