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Chemical ID: 4126257

CC1CCCCN1Cc2c(nnn2c3c(non3)N)C(=O)NN=Cc4c(cccc4Cl)Cl

Chemical ID:

4126257

Name [?]:

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

SMILES [?]:

CC1CCCCN1Cc2c(nnn2c3c(non3)N)C(=O)NN=Cc4c(cccc4Cl)Cl

InChi [?]:

InChI=1/C19H21Cl2N9O2/c1-11-5-2-3-8-29(11)10-15-16(24-28-30(15)18-17(22)26-32-27-18)19(31)25-23-9-12-13(20)6-4-7-14(12)21/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H2,22,26)(H,25,31)

InChi Info:

AuxInfo=1/1/N:1,4,5,28,3,27,29,6,24,8,2,25,26,30,9,10,15,14,20,32,31,19,23,11,22,16,18,12,7,13,21,17/E:(6,7)(13,14)(20,21)/rA:32cCCCCCCNCCCNNNCCNONNCONNCCCCCCCClCl/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d14s17;s15;s10;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s30;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁Cl₂N₉O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	12.9891
Area:	651.471
Solvation:	-3.29767
Coulombic:	-52.3508

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	478.335
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	4.7
LogP (Chemaxon):	3.23

Name Annotations

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

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