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Chemical ID: 4723095
Chemical ID:
4723095
Name [?]:
5-(4-fluorophenyl)sulfanyl-6-methyl-3-(p-tolyl)-1,2,4-triazine
SMILES [?]:
Cc1ccc(cc1)c2nc(c(nn2)C)Sc3ccc(cc3)F
InChi [?]:
InChI=1/C17H14FN3S/c1-11-3-5-13(6-4-11)16-19-17(12(2)20-21-16)22-15-9-7-14(18)8-10-15/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,3,7,4,6,18,20,17,21,2,11,5,19,16,8,10,22,9,12,13,15/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCNCCNNCSCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;d8s12;s11;s10;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14FN3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.96296 |
Area: | 485.344 |
Solvation: | -2.17065 |
Coulombic: | -16.8802 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 311.378 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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