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Chemical ID: 5146346

c1ccc(cc1)Cn2c(nnc2SCC(=O)Nc3ccc(cc3)[N+](=O)[O-])c4ccccc4

Chemical ID:

5146346

Name [?]:

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

SMILES [?]:

c1ccc(cc1)Cn2c(nnc2SCC(=O)Nc3ccc(cc3)[N+](=O)[O-])c4ccccc4

InChi [?]:

InChI=1/C23H19N5O3S/c29-21(24-19-11-13-20(14-12-19)28(30)31)16-32-23-26-25-22(18-9-5-2-6-10-18)27(23)15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,30,2,6,29,31,3,5,28,32,19,23,20,22,7,14,4,27,18,21,15,9,12,17,10,11,8,24,16,25,26,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/CRV:28.5/rA:32nCCCCCCCNCNNCSCCONCCCCCCN+OO-CCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s9;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₅O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.15458
Area:	670.71
Solvation:	-8.61318
Coulombic:	-46.851

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.495
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.01
LogP (Chemaxon):	5.03

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