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Chemical ID: 7447699

CN(Cc1c(nnn1c2c(non2)N)C(=O)NN=Cc3ccccc3N(=O)=O)C4CCCCC4

Chemical ID:

7447699

Name [?]:

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

SMILES [?]:

CN(Cc1c(nnn1c2c(non2)N)C(=O)NN=Cc3ccccc3N(=O)=O)C4CCCCC4

InChi [?]:

InChI=1/C20H24N10O4/c1-28(14-8-3-2-4-9-14)12-16-17(23-27-29(16)19-18(21)25-34-26-19)20(31)24-22-11-13-7-5-6-10-15(13)30(32)33/h5-7,10-11,14H,2-4,8-9,12H2,1H3,(H2,21,25)(H,24,31)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,22,23,21,30,34,24,19,3,20,29,25,4,5,10,9,15,14,18,6,17,11,13,7,2,8,26,16,27,28,12/E:(3,4)(8,9)(32,33)/CRV:30.5/rA:34cCNCCCNNNCCNONNCONNCCCCCCCNOOCCCCCC/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;d26;d26;s2;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₁₀O₄
All Atoms:	58
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	8.32232
Area:	661.374
Solvation:	-8.21203
Coulombic:	-64.2177

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.47
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.85
LogP (Chemaxon):	2.59

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