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Chemical ID: 7396727
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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