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Chemical ID: 6600950

COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4c(cc(cn4)Cl)Cl

Chemical ID:

6600950

Name [?]:

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridyl)-acetamide

SMILES [?]:

COc1ccc(cc1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4c(cc(cn4)Cl)Cl

InChi [?]:

InChI=1/C22H23Cl2N5O2S/c1-31-17-9-7-14(8-10-17)21-27-28-22(29(21)16-5-3-2-4-6-16)32-13-19(30)26-20-18(24)11-15(23)12-25-20/h7-12,16H,2-6,13H2,1H3,(H,25,26,30)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,5,7,4,8,27,29,21,6,28,14,3,26,22,25,9,12,31,32,30,24,10,11,13,23,2,20/E:(3,4)(5,6)(7,8)(9,10)/rA:32nCOCCCCCCCNNCNCCCCCCSCCONCCCCCNClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;s15;s16;s17;s14s18;s12;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.958
Area:	711.769
Solvation:	-4.8362
Coulombic:	-45.4039

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	492.422
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.99
LogP (Chemaxon):	4.4

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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