ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5396898

CCc1ccccc1NC(=O)Cc2nnc(n2CC)SCC(=O)Nc3ccc(cc3Cl)Cl

Chemical ID:

5396898

Name [?]:

2-[5-[(2,4-dichlorophenyl)carbamoylmethylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)-acetamide

SMILES [?]:

CCc1ccccc1NC(=O)Cc2nnc(n2CC)SCC(=O)Nc3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C22H23Cl2N5O2S/c1-3-14-7-5-6-8-17(14)25-20(30)12-19-27-28-22(29(19)4-2)32-13-21(31)26-18-10-9-15(23)11-16(18)24/h5-11H,3-4,12-13H2,1-2H3,(H,25,30)(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,19,2,18,5,6,4,7,27,26,29,12,21,3,28,30,8,25,13,10,22,16,32,31,9,24,14,15,17,11,23,20/rA:32nCCCCCCCCNCOCCNNCNCCSCCONCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s17;s18;s16;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃Cl₂N₅O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.9891
Area:	734.977
Solvation:	-4.38532
Coulombic:	-52.2369

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	492.422
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.73
LogP (Chemaxon):	3.63

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