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Chemical ID: 5429396
Chemical ID:
5429396
Name [?]:
N-[1-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILES [?]:
CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])C(C)NC(=O)c3ccccc3
InChi [?]:
InChI=1/C21H21N5O4S/c1-3-25-19(14(2)22-20(28)15-8-5-4-6-9-15)23-24-21(25)31-13-18(27)16-10-7-11-17(12-16)26(29)30/h4-12,14H,3,13H2,1-2H3,(H,22,28)
InChi Info:
AuxInfo=1/1/N:1,22,2,29,28,30,14,27,31,13,15,17,9,21,26,12,16,10,4,24,7,23,5,6,3,18,11,25,19,20,8/E:(5,6)(8,9)(29,30)/CRV:26.5/rA:31cCCNCNNCSCCOCCCCCCN+OO-CCNCOCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s4;s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N5O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.87288 |
Area: | 695.564 |
Solvation: | -9.51623 |
Coulombic: | -54.125 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 439.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.01 |
LogP (Chemaxon): | 2.76 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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