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Chemical ID: 5304657
Chemical ID:
5304657
Name [?]:
4-allyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(p-tolyl)-1,2,4-triazole
SMILES [?]:
Cc1ccc(cc1)c2nnc(n2CC=C)SCc3ccccc3F
InChi [?]:
InChI=1/C19H18FN3S/c1-3-12-23-18(15-10-8-14(2)9-11-15)21-22-19(23)24-13-16-6-4-5-7-17(16)20/h3-11H,1,12-13H2,2H3
InChi Info:
AuxInfo=1/0/N:15,1,14,20,21,19,22,3,7,4,6,13,17,2,5,18,23,8,11,24,9,10,12,16/E:(8,9)(10,11)/rA:24nCCCCCCCCNNCNCCCSCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s11;s16;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18FN3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3564 |
Area: | 546.032 |
Solvation: | -2.29441 |
Coulombic: | -21.284 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.72 |
LogP (Chemaxon): | 5.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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