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Chemical ID: 5132134

Cc1ccccc1OCc2nnc(n2c3ccccc3)SCC(=O)Nc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5132134

Name [?]:

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

SMILES [?]:

Cc1ccccc1OCc2nnc(n2c3ccccc3)SCC(=O)Nc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N5O4S/c1-17-7-5-6-10-21(17)33-15-22-26-27-24(28(22)19-8-3-2-4-9-19)34-16-23(30)25-18-11-13-20(14-12-18)29(31)32/h2-14H,15-16H2,1H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,4,5,3,16,20,6,27,31,28,30,9,22,2,26,15,29,7,10,23,13,25,11,12,14,32,24,33,34,8,21/E:(3,4)(8,9)(11,12)(13,14)(31,32)/CRV:29.5/rA:34nCCCCCCCOCCNNCNCCCCCCSCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₅O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.38573
Area:	730.864
Solvation:	-9.88588
Coulombic:	-52.5861

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	475.521
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.77
LogP (Chemaxon):	4.62

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