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Chemical ID: 7533149

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])CC(=O)Nc3ccc(cc3)OC

Chemical ID:

7533149

Name [?]:

2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])CC(=O)Nc3ccc(cc3)OC

InChi [?]:

InChI=1/C21H21N5O5S/c1-3-25-19(12-20(28)22-15-7-9-17(31-2)10-8-15)23-24-21(25)32-13-18(27)14-5-4-6-16(11-14)26(29)30/h4-11H,3,12-13H2,1-2H3,(H,22,28)

InChi Info:

AuxInfo=1/1/N:1,32,2,14,13,15,26,30,27,29,17,21,9,12,25,16,28,10,4,22,7,24,5,6,3,18,11,23,19,20,31,8/E:(7,8)(9,10)(29,30)/CRV:26.5/rA:32nCCNCNNCSCCOCCCCCCN+OO-CCONCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s4;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₅S
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	5.68885
Area:	700.553
Solvation:	-11.825
Coulombic:	-55.5963

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.06
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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