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Chemical ID: 5547994
Chemical ID:
5547994
Name [?]:
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)-ethanone
SMILES [?]:
Cn1c(nnc1SCC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H13N5O5S/c1-20-16(12-4-8-14(9-5-12)22(26)27)18-19-17(20)28-10-15(23)11-2-6-13(7-3-11)21(24)25/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,16,21,25,13,15,22,24,8,11,20,14,23,9,3,6,4,5,2,17,26,10,18,19,27,28,7/E:(2,3)(4,5)(6,7)(8,9)(24,25)(26,27)/CRV:21.5,22.5/rA:28nCNCNNCSCCOCCCCCCN+OO-CCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;d17;s17;s3;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N5O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.996772 |
Area: | 616.676 |
Solvation: | -14.4201 |
Coulombic: | -42.784 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 399.382 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.65 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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