Chemical ID: 5303826

CC(C)(C)c1ccc(cc1)c2nnc(n2CC=C)SCc3ccccc3F
Chemical ID:
5303826
Name [?]:
4-allyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nnc(n2CC=C)SCc3ccccc3F
InChi [?]:
InChI=1/C22H24FN3S/c1-5-14-26-20(16-10-12-18(13-11-16)22(2,3)4)24-25-21(26)27-15-17-8-6-7-9-19(17)23/h5-13H,1,14-15H2,2-4H3
InChi Info:
AuxInfo=1/0/N:18,1,3,4,17,23,24,22,25,7,9,6,10,16,20,8,21,5,26,11,14,2,27,12,13,15,19/E:(2,3,4)(10,11)(12,13)/rA:27nCCCCCCCCCCCNNCNCCCSCCCCCCCF/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s15;s16;d17;s14;s19;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24FN3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.8116
Area:604.41
Solvation:-2.29864
Coulombic:-22.1633
Bond Count [?]
All:29
Single:20
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:381.511
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:8.1
LogP (Chemaxon):6.71

Name Annotations

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Descriptor Annotations

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