Chemical ID: 4834250

CC(C)(C)c1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCc4cccc(c4)F
Chemical ID:
4834250
Name [?]:
3-[(3-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCc4cccc(c4)F
InChi [?]:
InChI=1/C26H26FN3OS/c1-26(2,3)20-10-8-19(9-11-20)24-28-29-25(32-17-18-6-5-7-21(27)16-18)30(24)22-12-14-23(31-4)15-13-22/h5-16H,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,23,28,27,29,7,9,6,10,17,21,18,20,31,25,26,8,5,30,16,19,11,14,2,32,12,13,15,22,24/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)/rA:32nCCCCCCCCCCCNNCNCCCCCCOCSCCCCCCCF/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H26FN3OS
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:13.3224
Area:682.028
Solvation:-3.72828
Coulombic:-27.5788
Bond Count [?]
All:35
Single:24
Double:11
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:447.569
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:8.96
LogP (Chemaxon):7.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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