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Chemical ID: 7384982

COc1cccc(c1)CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)Cl

Chemical ID:

7384982

Name [?]:

3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole

SMILES [?]:

COc1cccc(c1)CSc2nnc(n2c3ccc(cc3)Cl)c4cccc(c4)Cl

InChi [?]:

InChI=1/C22H17Cl2N3OS/c1-28-20-7-2-4-15(12-20)14-29-22-26-25-21(16-5-3-6-18(24)13-16)27(22)19-10-8-17(23)9-11-19/h2-13H,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,25,6,24,26,4,18,20,17,21,8,28,9,7,23,19,27,16,3,14,11,22,29,13,12,15,2,10/E:(8,9)(10,11)/rA:29nCOCCCCCCCSCNNCNCCCCCCClCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇Cl₂N₃OS
All Atoms:	46
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2572
Area:	648.428
Solvation:	-2.95348
Coulombic:	-23.9924

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	442.361
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	8.23
LogP (Chemaxon):	6.4

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