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Chemical ID: 4502392

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)[N+](=O)[O-])CNC(=O)c4ccc(cc4)Cl

Chemical ID:

4502392

Name [?]:

4-chloro-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)[N+](=O)[O-])CNC(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C23H18ClN5O3S/c24-18-10-8-17(9-11-18)22(30)25-14-21-26-27-23(28(21)19-4-2-1-3-5-19)33-15-16-6-12-20(13-7-16)29(31)32/h1-13H,14-15H2,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,15,19,28,32,29,31,16,18,23,13,14,27,30,4,17,8,25,11,33,24,9,10,7,20,26,21,22,12/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:29.5/rA:33nCCCCCCNCNNCSCCCCCCCN+OO-CNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈ClN₅O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1942
Area:	735.187
Solvation:	-8.18542
Coulombic:	-49.0588

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.94
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.63
LogP (Chemaxon):	4.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value