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Chemical ID: 4377367

c1cc(ccc1c2nnc(n2C3CCCCC3)SCC(=O)c4ccc(cc4)Cl)Cl

Chemical ID:

4377367

Name [?]:

1-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

SMILES [?]:

c1cc(ccc1c2nnc(n2C3CCCCC3)SCC(=O)c4ccc(cc4)Cl)Cl

InChi [?]:

InChI=1/C22H21Cl2N3OS/c23-17-10-6-15(7-11-17)20(28)14-29-22-26-25-21(16-8-12-18(24)13-9-16)27(22)19-4-2-1-3-5-19/h6-13,19H,1-5,14H2

InChi Info:

AuxInfo=1/0/N:15,14,16,13,17,23,27,1,5,24,26,2,4,19,22,6,25,3,12,20,7,10,28,29,8,9,11,21,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCNNCNCCCCCCSCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s11;s12;s13;s14;s15;s12s16;s10;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁Cl₂N₃OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.9932
Area:	666.008
Solvation:	-2.65701
Coulombic:	-24.2373

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	446.393
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	8.19
LogP (Chemaxon):	5.9

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