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Chemical ID: 5457080
Chemical ID:
5457080
Name [?]:
N-[[4-ethyl-5-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILES [?]:
CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])CNC(=O)c3ccco3
InChi [?]:
InChI=1/C18H17N5O5S/c1-2-22-16(10-19-17(25)15-7-4-8-28-15)20-21-18(22)29-11-14(24)12-5-3-6-13(9-12)23(26)27/h3-9H,2,10-11H2,1H3,(H,19,25)
InChi Info:
AuxInfo=1/1/N:1,2,14,27,13,15,26,28,17,21,9,12,16,10,25,4,23,7,22,5,6,3,18,11,24,19,20,29,8/E:(26,27)/CRV:23.5/rA:29nCCNCNNCSCCOCCCCCCN+OO-CNCOCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s4;s21;s22;d23;s23;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.32944 |
Area: | 657.079 |
Solvation: | -10.0975 |
Coulombic: | -60.3967 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 415.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.18 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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