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Chemical ID: 7532144

CC(c1nnc(n1C)SCC(=O)c2cccc(c2)[N+](=O)[O-])NC(=O)Cc3ccc(cc3)OC

Chemical ID:

7532144

Name [?]:

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

SMILES [?]:

CC(c1nnc(n1C)SCC(=O)c2cccc(c2)[N+](=O)[O-])NC(=O)Cc3ccc(cc3)OC

InChi [?]:

InChI=1/C22H23N5O5S/c1-14(23-20(29)11-15-7-9-18(32-3)10-8-15)21-24-25-22(26(21)2)33-13-19(28)16-5-4-6-17(12-16)27(30)31/h4-10,12,14H,11,13H2,1-3H3,(H,23,29)

InChi Info:

AuxInfo=1/1/N:1,8,33,15,14,16,27,31,28,30,25,18,10,2,26,13,17,29,11,23,3,6,22,4,5,7,19,12,24,20,21,32,9/E:(7,8)(9,10)(30,31)/CRV:27.5/rA:33cCCCNNCNCSCCOCCCCCCN+OO-NCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;s3s6;s7;s6;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s2;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₅S
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	6.83117
Area:	738.109
Solvation:	-11.6216
Coulombic:	-58.1006

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.31
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