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Chemical ID: 7390568
Chemical ID:
7390568
Name [?]:
4-allyl-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
C=CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)F
InChi [?]:
InChI=1/C18H15FN4O2S/c1-2-11-22-17(14-5-7-15(19)8-6-14)20-21-18(22)26-12-13-3-9-16(10-4-13)23(24)25/h2-10H,1,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,12,16,21,25,22,24,13,15,3,10,11,20,23,14,5,8,26,6,7,4,17,18,19,9/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:23.5/rA:26nCCCNCNNCSCCCCCCCN+OO-CCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s5;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15FN4O2S |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.47819 |
Area: | 575.018 |
Solvation: | -7.89726 |
Coulombic: | -31.7795 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 370.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.05 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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