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Chemical ID: 5138764

COc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)Nc4cccc(c4)[N+](=O)[O-]

Chemical ID:

5138764

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)Nc4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N5O5S/c1-33-20-10-6-16(7-11-20)23-26-27-24(28(23)18-8-12-21(34-2)13-9-18)35-15-22(30)25-17-4-3-5-19(14-17)29(31)32/h3-14H,15H2,1-2H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,21,29,28,30,5,7,15,19,4,8,16,18,32,23,6,27,14,31,3,17,24,9,12,26,10,11,13,33,25,34,35,2,20,22/E:(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:29.5/rA:35nCOCCCCCCCNNCNCCCCCCOCSCCONCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s12;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s31;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₅O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.83564
Area:	728.615
Solvation:	-11.3797
Coulombic:	-58.3377

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	491.52
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.7
LogP (Chemaxon):	4.15

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

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

Chemical Mix	Source	External ID	Descriptor	Value