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Chemical ID: 5891363

Cc1ccccc1CSc2nnc(n2c3ccc(cc3Cl)Cl)CNC(=O)C4CC4

Chemical ID:

5891363

Name [?]:

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

SMILES [?]:

Cc1ccccc1CSc2nnc(n2c3ccc(cc3Cl)Cl)CNC(=O)C4CC4

InChi [?]:

InChI=1/C21H20Cl2N4OS/c1-13-4-2-3-5-15(13)12-29-21-26-25-19(11-24-20(28)14-6-7-14)27(21)18-9-8-16(22)10-17(18)23/h2-5,8-10,14H,6-7,11-12H2,1H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,28,29,17,16,19,23,8,2,27,7,18,20,15,13,25,10,22,21,24,12,11,14,26,9/E:(6,7)/rA:29nCCCCCCCCSCNNCNCCCCCCClClCNCOCCC/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;s27;s27s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀Cl₂N₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1438
Area:	674.377
Solvation:	-2.71559
Coulombic:	-35.2769

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	447.381
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.41
LogP (Chemaxon):	4.72

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

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

Chemical Mix	Source	External ID	Descriptor	Value