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Chemical ID: 4456380

Cc1ccccc1OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3[N+](=O)[O-])OC

Chemical ID:

4456380

Name [?]:

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

SMILES [?]:

Cc1ccccc1OCc2nnc(n2C)SCC(=O)Nc3ccc(cc3[N+](=O)[O-])OC

InChi [?]:

InChI=1/C20H21N5O5S/c1-13-6-4-5-7-17(13)30-11-18-22-23-20(24(18)2)31-12-19(26)21-15-9-8-14(29-3)10-16(15)25(27)28/h4-10H,11-12H2,1-3H3,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,15,31,4,5,3,6,23,22,25,9,17,2,24,21,26,7,10,18,13,20,11,12,14,27,19,28,29,30,8,16/E:(27,28)/CRV:25.5/rA:31nCCCCCCCOCCNNCNCSCCONCCCCCCN+OO-OC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;s24;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.68266
Area:	685.845
Solvation:	-9.46346
Coulombic:	-59.6422

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	443.477
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.77
LogP (Chemaxon):	2.96

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