ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5893576

Cc1ccccc1CSc2nnc(n2c3cc(ccc3Cl)Cl)CNC(=O)C4CCC4

Chemical ID:

5893576

Name [?]:

N-[[4-(2,5-dichlorophenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3cc(ccc3Cl)Cl)CNC(=O)C4CCC4

InChi [?]:

InChI=1/C22H22Cl2N4OS/c1-14-5-2-3-6-16(14)13-30-22-27-26-20(12-25-21(29)15-7-4-8-15)28(22)19-11-17(23)9-10-18(19)24/h2-3,5-6,9-11,15H,4,7-8,12-13H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,4,5,29,3,6,28,30,18,19,16,23,8,2,27,7,17,20,15,13,25,10,22,21,24,12,11,14,26,9/E:(7,8)/rA:30nCCCCCCCCSCNNCNCCCCCCClClCNCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s17;s13;s23;s24;d25;s25;s27;s28;s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂Cl₂N₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2871
Area:	677.942
Solvation:	-2.66141
Coulombic:	-35.7193

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	461.408
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.98
LogP (Chemaxon):	5.11

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