Chemical ID: 7336737

c1ccc(cc1)C(c2ccccc2)Sc3nnc(n3c4ccccc4F)c5cccnc5
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

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Experimental Annotations

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Descriptor Annotations

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