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Chemical ID: 5303826
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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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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