ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3876052

Cn1c(nnc1SCC(=O)Nc2ccccc2OC)COc3ccccc3[N+](=O)[O-]

Chemical ID:

3876052

Name [?]:

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

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2ccccc2OC)COc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C19H19N5O5S/c1-23-17(11-29-16-10-6-4-8-14(16)24(26)27)21-22-19(23)30-12-18(25)20-13-7-3-5-9-15(13)28-2/h3-10H,11-12H2,1-2H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,19,14,25,15,24,13,26,16,23,20,8,12,27,17,22,3,9,6,11,4,5,2,28,10,29,30,18,21,7/E:(26,27)/CRV:24.5/rA:30nCNCNNCSCCONCCCCCCOCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s3;s20;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	3.58367
Area:	660.725
Solvation:	-12.9345
Coulombic:	-57.2169

Bond Count [?]

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

Chemical Properties

Molecular Weight:	429.451
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.9
LogP (Chemaxon):	2.49

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