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Chemical ID: 5891146

CC(C)C(=O)NC(C)c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC

Chemical ID:

5891146

Name [?]:

N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-methyl-propanamide

SMILES [?]:

CC(C)C(=O)NC(C)c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3cccc(c3)OC

InChi [?]:

InChI=1/C22H25N5O4S/c1-14(2)21(28)23-15(3)20-24-25-22(32-13-16-6-5-7-19(12-16)31-4)26(20)17-8-10-18(11-9-17)27(29)30/h5-12,14-15H,13H2,1-4H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,3,8,32,27,26,28,15,19,16,18,30,24,2,7,25,14,17,29,9,4,12,6,10,11,13,20,5,21,22,31,23/E:(1,2)(8,9)(10,11)(29,30)/CRV:27.5/rA:32cCCCCONCCCNNCNCCCCCCN+OO-SCCCCCCCOC/rB:s1;s2;s2;d4;s4;s6;s7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s12;s23;s24;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₅O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	8.52863
Area:	712.265
Solvation:	-9.278
Coulombic:	-52.7884

Bond Count [?]

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

Chemical Properties

Molecular Weight:	455.531
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.28
LogP (Chemaxon):	3.96

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