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Chemical ID: 7533606

CC(c1nnc(n1C)SCC(=O)c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccc(cc3)OC

Chemical ID:

7533606

Name [?]:

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

SMILES [?]:

CC(c1nnc(n1C)SCC(=O)c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccc(cc3)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,8,32,15,14,16,26,30,27,29,18,10,2,25,13,17,28,11,3,23,6,22,4,5,7,19,12,24,20,21,31,9/E:(7,8)(9,10)(29,30)/CRV:26.5/rA:32cCCCNNCNCSCCOCCCCCCN+OO-NCOCCCCCCOC/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;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:	6.9009
Area:	713.773
Solvation:	-10.9434
Coulombic:	-59.8253

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.5
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