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Chemical ID: 5144640

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])c3cc(c(c(c3)OC)OC)OC

Chemical ID:

5144640

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccc(cc2)[N+](=O)[O-])c3cc(c(c(c3)OC)OC)OC

InChi [?]:

InChI=1/C20H21N5O6S/c1-24-19(12-9-15(29-2)18(31-4)16(10-12)30-3)22-23-20(24)32-11-17(26)21-13-5-7-14(8-6-13)25(27)28/h5-10H,11H2,1-4H3,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,28,32,30,13,17,14,16,26,22,8,21,12,15,25,23,9,24,3,6,11,4,5,2,18,10,19,20,27,31,29,7/E:(2,3)(5,6)(7,8)(9,10)(15,16)(27,28)(29,30)/CRV:25.5/rA:32nCNCNNCSCCONCCCCCCN+OO-CCCCCCOCOCOC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s3;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s23;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₆S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	4.11233
Area:	684.409
Solvation:	-12.9979
Coulombic:	-63.8147

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	459.477
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.64
LogP (Chemaxon):	2.49

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

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Chemical Mix	Source	External ID	Descriptor	Value