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Chemical ID: 5149128

c1ccc(cc1)Cn2c(nnc2SCC(=O)Nc3cccc(c3)[N+](=O)[O-])c4ccc(cc4)O

Chemical ID:

5149128

Name [?]:

2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)-acetamide

SMILES [?]:

c1ccc(cc1)Cn2c(nnc2SCC(=O)Nc3cccc(c3)[N+](=O)[O-])c4ccc(cc4)O

InChi [?]:

InChI=1/C23H19N5O4S/c29-20-11-9-17(10-12-20)22-25-26-23(27(22)14-16-5-2-1-3-6-16)33-15-21(30)24-18-7-4-8-19(13-18)28(31)32/h1-13,29H,14-15H2,(H,24,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,20,3,5,19,21,28,32,29,31,23,7,14,4,27,18,22,30,15,9,12,17,10,11,8,24,33,16,25,26,13/E:(2,3)(5,6)(9,10)(11,12)(31,32)/CRV:28.5/rA:33nCCCCCCCNCNNCSCCONCCCCCCN+OO-CCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s9;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.35516
Area:	685.348
Solvation:	-9.77855
Coulombic:	-61.5927

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	461.494
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.6
LogP (Chemaxon):	4.74

Name Annotations

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

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