ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6443413

CCn1c(nnc1SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6443413

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2cc(ccc2C)[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H18N6O5S/c1-3-23-18(13-5-8-14(9-6-13)24(27)28)21-22-19(23)31-11-17(26)20-16-10-15(25(29)30)7-4-12(16)2/h4-10H,3,11H2,1-2H3,(H,20,26)

InChi Info:

AuxInfo=1/1/N:1,19,2,17,24,28,16,25,27,14,9,18,23,26,15,13,10,4,7,12,5,6,3,29,20,11,30,31,21,22,8/E:(5,6)(8,9)(27,28)(29,30)/CRV:24.5,25.5/rA:31nCCNCNNCSCCONCCCCCCCN+OO-CCCCCCN+OO-/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s15;d20;s20;s4;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₆O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	3.24026
Area:	671.895
Solvation:	-13.5571
Coulombic:	-55.7694

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	442.45
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.72
LogP (Chemaxon):	3.36

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