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Chemical ID: 6579416
Chemical ID:
6579416
Name [?]:
4-[5-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
SMILES [?]:
c1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)F)c4ccncc4
InChi [?]:
InChI=1/C20H14ClFN4S/c21-17-7-4-8-18(22)16(17)13-27-20-25-24-19(14-9-11-23-12-10-14)26(20)15-5-2-1-3-6-15/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,17,3,5,18,16,23,27,24,26,13,22,4,14,19,15,8,11,20,21,25,9,10,7,12/E:(2,3)(5,6)(9,10)(11,12)/rA:27nCCCCCCNCNNCSCCCCCCCClFCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s15;s8;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14ClFN4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6516 |
Area: | 580.699 |
Solvation: | -2.86585 |
Coulombic: | -23.4106 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.869 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.6 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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