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Chemical ID: 7517531

Cc1cccc(c1OCc2nnc(n2N)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])C)C

Chemical ID:

7517531

Name [?]:

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitro-phenyl)-acetamide

SMILES [?]:

Cc1cccc(c1OCc2nnc(n2N)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])C)C

InChi [?]:

InChI=1/C20H22N6O4S/c1-12-7-8-15(9-16(12)26(28)29)22-18(27)11-31-20-24-23-17(25(20)21)10-30-19-13(2)5-4-6-14(19)3/h4-9H,10-11,21H2,1-3H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:30,1,31,4,3,5,23,22,26,9,17,24,2,6,21,25,10,18,7,13,15,20,11,12,14,27,19,28,29,8,16/E:(2,3)(5,6)(13,14)(28,29)/CRV:26.5/rA:31nCCCCCCCOCCNNCNNSCCONCCCCCCN+OO-CC/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;s25;d27;s27;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₆O₄S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	None

ZAP Information [?]

Total:	7.39782
Area:	673.39
Solvation:	-9.43694
Coulombic:	-62.4301

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.72
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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