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Chemical ID: 7531418

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])CCCOc3ccc(cc3Cl)Cl

Chemical ID:

7531418

Name [?]:

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)c2cccc(c2)[N+](=O)[O-])CCCOc3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C21H20Cl2N4O4S/c1-2-26-20(7-4-10-31-19-9-8-15(22)12-17(19)23)24-25-21(26)32-13-18(28)14-5-3-6-16(11-14)27(29)30/h3,5-6,8-9,11-12H,2,4,7,10,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,14,22,13,15,21,27,26,23,17,29,9,12,28,16,30,10,25,4,7,32,31,5,6,3,18,11,19,20,24,8/E:(29,30)/CRV:27.5/rA:32nCCNCNNCSCCOCCCCCCN+OO-CCCOCCCCCCClCl/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s4;s21;s22;s23;s24;s25;d26;s27;d28;d25s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀Cl₂N₄O₄S
All Atoms:	52
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	8.38585
Area:	756.101
Solvation:	-10.5167
Coulombic:	-38.4007

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	6.75
LogP (Chemaxon):	None

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