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Chemical ID: 5467372

Cc1cccc(c1)C(=O)NCc2nnc(n2C)SCC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5467372

Name [?]:

3-methyl-N-[[4-methyl-5-[2-(3-nitrophenyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

SMILES [?]:

Cc1cccc(c1)C(=O)NCc2nnc(n2C)SCC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H19N5O4S/c1-13-5-3-7-15(9-13)19(27)21-11-18-22-23-20(24(18)2)30-12-17(26)14-6-4-8-16(10-14)25(28)29/h3-10H,11-12H2,1-2H3,(H,21,27)

InChi Info:

AuxInfo=1/1/N:1,17,4,24,3,23,5,25,7,27,11,19,2,22,6,26,20,12,8,15,10,13,14,16,28,21,9,29,30,18/E:(28,29)/CRV:25.5/rA:30nCCCCCCCCONCCNNCNCSCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₅O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.35774
Area:	683.984
Solvation:	-9.74187
Coulombic:	-53.0157

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	425.462
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.49
LogP (Chemaxon):	2.34

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