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Chemical ID: 5800214

CCN(CC)Cc1c(nnn1c2c(non2)N)C(=O)NN=C(C)c3ccc(c(c3)OC)O

Chemical ID:

5800214

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(4-hydroxy-3-methoxy-phenyl)ethylideneamino]triazole-4-carboxamide

SMILES [?]:

CCN(CC)Cc1c(nnn1c2c(non2)N)C(=O)NN=C(C)c3ccc(c(c3)OC)O

InChi [?]:

InChI=1/C19H25N9O4/c1-5-27(6-2)10-13-16(22-26-28(13)18-17(20)24-32-25-18)19(30)23-21-11(3)12-7-8-14(29)15(9-12)31-4/h7-9,29H,5-6,10H2,1-4H3,(H2,20,24)(H,23,30)

InChi Info:

AuxInfo=1/1/N:1,5,23,31,2,4,25,26,29,6,22,24,7,27,28,8,13,12,18,17,21,9,20,14,16,10,3,11,32,19,30,15/E:(1,2)(5,6)/rA:32nCCNCCCCCNNNCCNONNCONNCCCCCCCCOCO/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;s7s10;s11;s12;d13;s14;d12s15;s13;s8;d18;s18;s20;w21;s22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅N₉O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9465
Area:	667.292
Solvation:	-5.73581
Coulombic:	-73.7805

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	443.46
H-Bond Donors:	4
H-Bond Acceptors:	7
XLogP:	2.63
LogP (Chemaxon):	0.83

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