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Chemical ID: 4454798

Cn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4454798

Name [?]:

N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2cc(ccc2OC)OC)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H19N5O5S/c1-23-18(12-4-6-13(7-5-12)24(26)27)21-22-19(23)30-11-17(25)20-15-10-14(28-2)8-9-16(15)29-3/h4-10H,11H2,1-3H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,21,19,23,27,24,26,15,16,13,8,22,25,14,12,17,9,3,6,11,4,5,2,28,10,29,30,20,18,7/E:(4,5)(6,7)(26,27)/CRV:24.5/rA:30nCNCNNCSCCONCCCCCCOCOCCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s14;s20;s3;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₅O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	5.36694
Area:	656.645
Solvation:	-11.0492
Coulombic:	-57.7871

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	429.451
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.13
LogP (Chemaxon):	2.74

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