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Chemical ID: 5891365

Cc1ccccc1CSc2nnc(n2c3ccc(cc3Cl)Cl)CNC(=O)c4cccs4

Chemical ID:

5891365

Name [?]:

N-[[4-(2,4-dichlorophenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3ccc(cc3Cl)Cl)CNC(=O)c4cccs4

InChi [?]:

InChI=1/C22H18Cl2N4OS2/c1-14-5-2-3-6-15(14)13-31-22-27-26-20(12-25-21(29)19-7-4-10-30-19)28(22)18-9-8-16(23)11-17(18)24/h2-11H,12-13H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,4,5,29,3,6,28,17,16,30,19,23,8,2,7,18,20,15,27,13,25,10,22,21,24,12,11,14,26,31,9/rA:31nCCCCCCCCSCNNCNCCCCCCClClCNCOCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s18;s13;s23;s24;d25;s25;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈Cl₂N₄OS₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2751
Area:	713.436
Solvation:	-2.56078
Coulombic:	-37.9697

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.442
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.95
LogP (Chemaxon):	5.18

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

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Chemical Mix	Source	External ID	Descriptor	Value