Chemical ID: 7396727

Cn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])c3cccc(c3)Cl
Chemical ID:
7396727
Name [?]:
3-(3-chlorophenyl)-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILES [?]:
Cn1c(nnc1SCc2ccc(cc2)[N+](=O)[O-])c3cccc(c3)Cl
InChi [?]:
InChI=1/C16H13ClN4O2S/c1-20-15(12-3-2-4-13(17)9-12)18-19-16(20)24-10-11-5-7-14(8-6-11)21(22)23/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,10,14,11,13,23,8,9,18,22,12,3,6,24,4,5,2,15,16,17,7/E:(5,6)(7,8)(22,23)/CRV:21.5/rA:24nCNCNNCSCCCCCCCN+OO-CCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s3;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H13ClN4O2S
All Atoms:37
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:7.10017
Area:566.872
Solvation:-7.07163
Coulombic:-27.0885
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:360.819
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.89
LogP (Chemaxon):4.68

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Descriptor Annotations

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