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Chemical ID: 5364457

c1ccc(c(c1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4cc(cc(c4)Cl)Cl)F

Chemical ID:

5364457

Name [?]:

2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)-acetamide

SMILES [?]:

c1ccc(c(c1)c2nnc(n2C3CCCCC3)SCC(=O)Nc4cc(cc(c4)Cl)Cl)F

InChi [?]:

InChI=1/C22H21Cl2FN4OS/c23-14-10-15(24)12-16(11-14)26-20(30)13-31-22-28-27-21(18-8-4-5-9-19(18)25)29(22)17-6-2-1-3-7-17/h4-5,8-12,17H,1-3,6-7,13H2,(H,26,30)

InChi Info:

AuxInfo=1/1/N:15,14,16,1,2,13,17,6,3,26,24,28,19,25,27,23,12,5,4,20,7,10,30,29,31,22,8,9,11,21,18/E:(2,3)(6,7)(11,12)(14,15)(23,24)/rA:31nCCCCCCCNNCNCCCCCCSCCONCCCCCCClClF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s12;s13;s14;s15;s12s16;s10;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁Cl₂FN₄OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5386
Area:	691.034
Solvation:	-3.73728
Coulombic:	-38.432

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	479.398
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.76
LogP (Chemaxon):	6.06

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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