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Chemical ID: 7531177

Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2CC=C)COc3ccccc3OC

Chemical ID:

7531177

Name [?]:

2-[[4-allyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2CC=C)COc3ccccc3OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:23,1,33,22,29,28,30,27,3,4,21,6,24,14,2,5,7,31,26,19,12,16,11,18,17,20,8,13,9,10,32,25,15/E:(29,30)/CRV:27.5/rA:33nCCCCCCCN+OO-NCOCSCNNCNCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;s25;s26;d27;s28;d29;d26s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	6.58904
Area:	722.739
Solvation:	-11.4794
Coulombic:	-60.1498

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	12
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.47
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