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Chemical ID: 5303563
Chemical ID:
5303563
Name [?]:
3-[(3-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(m-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1cccc(c1)c2nnc(n2c3ccc(cc3)OC)SCc4cccc(c4)F
InChi [?]:
InChI=1/C23H20FN3OS/c1-16-5-3-7-18(13-16)22-25-26-23(29-15-17-6-4-8-19(24)14-17)27(22)20-9-11-21(28-2)12-10-20/h3-14H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,4,25,3,24,5,26,14,18,15,17,7,28,22,2,23,6,27,13,16,8,11,29,9,10,12,19,21/E:(9,10)(11,12)/rA:29nCCCCCCCCNNCNCCCCCCOCSCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20FN3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6859 |
Area: | 617.409 |
Solvation: | -3.74927 |
Coulombic: | -26.7192 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.489 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 7.58 |
LogP (Chemaxon): | 5.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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