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Chemical ID: 5427980

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])c3cc4ccccc4o3

Chemical ID:

5427980

Name [?]:

2-[(5-benzofuran-2-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])c3cc4ccccc4o3

InChi [?]:

InChI=1/C20H16N4O4S/c1-2-23-19(18-11-14-6-3-4-9-17(14)28-18)21-22-20(23)29-12-16(25)13-7-5-8-15(10-13)24(26)27/h3-11H,2,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,25,26,14,24,13,15,27,17,22,9,12,23,16,10,28,21,4,7,5,6,3,18,11,19,20,29,8/E:(26,27)/CRV:24.5/rA:29nCCNCNNCSCCOCCCCCCN+OO-CCCCCCCCO/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s4;d21;s22;s23;d24;s25;d26;d23s27;s21s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₆N₄O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.67204
Area:	631.879
Solvation:	-9.12493
Coulombic:	-40.7391

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.432
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.36
LogP (Chemaxon):	3.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value