Chemical ID: 7390568

C=CCn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)F
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

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Descriptor Annotations

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