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Chemical ID: 5305780

CN(Cc1c(nnn1c2c(non2)N)C(=O)NN=Cc3c(cccc3Cl)Cl)C4CCCCC4

Chemical ID:

5305780

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(cyclohexyl-methyl-amino)methyl]-N-[(2,6-dichlorophenyl)methyleneamino]triazole-4-carboxamide

SMILES [?]:

CN(Cc1c(nnn1c2c(non2)N)C(=O)NN=Cc3c(cccc3Cl)Cl)C4CCCCC4

InChi [?]:

InChI=1/C20H23Cl2N9O2/c1-30(12-6-3-2-4-7-12)11-16-17(25-29-31(16)19-18(23)27-33-28-19)20(32)26-24-10-13-14(21)8-5-9-15(13)22/h5,8-10,12H,2-4,6-7,11H2,1H3,(H2,23,27)(H,26,32)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,23,29,33,22,24,19,3,28,20,21,25,4,5,10,9,15,27,26,14,18,6,17,11,13,7,2,8,16,12/E:(3,4)(6,7)(8,9)(14,15)(21,22)/rA:33cCNCCCNNNCCNONNCONNCCCCCCCClClCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d9s12;s10;s5;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s25;s21;s2;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃Cl₂N₉O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6065
Area:	673.432
Solvation:	-3.22932
Coulombic:	-52.8818

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	492.361
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	5.2
LogP (Chemaxon):	3.68

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