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Chemical ID: 7423445

c1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)Cl)CN4CCOCC4

Chemical ID:

7423445

Name [?]:

4-[[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCc3c(cccc3Cl)Cl)CN4CCOCC4

InChi [?]:

InChI=1/C20H20Cl2N4OS/c21-17-7-4-8-18(22)16(17)14-28-20-24-23-19(13-25-9-11-27-12-10-25)26(20)15-5-2-1-3-6-15/h1-8H,9-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,17,3,5,16,18,24,28,25,27,22,13,4,14,15,19,8,11,21,20,9,10,23,7,26,12/E:(2,3)(5,6)(7,8)(9,10)(11,12)(17,18)(21,22)/rA:28nCCCCCCNCNNCSCCCCCCCClClCNCCOCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s15;s8;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀Cl₂N₄OS
All Atoms:	48
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5249
Area:	635.663
Solvation:	-3.36666
Coulombic:	-28.1805

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	435.371
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.72
LogP (Chemaxon):	4.17

Name Annotations

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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