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Chemical ID: 5138685
Chemical ID:
5138685
Name [?]:
N-(4-chlorophenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
Cn1c(nnc1SCC(=O)Nc2ccc(cc2)Cl)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H14ClN5O3S/c1-22-16(11-2-8-14(9-3-11)23(25)26)20-21-17(22)27-10-15(24)19-13-6-4-12(18)5-7-13/h2-9H,10H2,1H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,20,24,14,16,13,17,21,23,8,19,15,12,22,9,3,6,18,11,4,5,2,25,10,26,27,7/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:23.5/rA:27nCNCNNCSCCONCCCCCCClCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s3;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClN5O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9115 |
Area: | 619.427 |
Solvation: | -8.57418 |
Coulombic: | -44.5922 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.844 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.92 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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