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Chemical ID: 4457706

Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC

Chemical ID:

4457706

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC

InChi [?]:

InChI=1/C20H21N5O4S/c1-13-4-7-15(11-17(13)25(27)28)21-19(26)12-30-20-23-22-18(24(20)2)10-14-5-8-16(29-3)9-6-14/h4-9,11H,10,12H2,1-3H3,(H,21,26)

InChi Info:

AuxInfo=1/1/N:1,21,30,3,24,28,4,25,27,22,6,14,2,23,5,26,7,19,12,16,11,18,17,20,8,13,9,10,29,15/E:(5,6)(8,9)(27,28)/CRV:25.5/rA:30nCCCCCCCN+OO-NCOCSCNNCNCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s19;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.02559
Area:	665.844
Solvation:	-9.6205
Coulombic:	-50.6291

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	427.478
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.25
LogP (Chemaxon):	3.3

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