Chemical ID: 5457080

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])CNC(=O)c3ccco3
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue