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Chemical ID: 6820311

Cc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)C[NH+]4CCC(CC4)C

Chemical ID:

6820311

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)methyl]-N-(p-tolylmethyleneamino)triazole-4-carboxamide

SMILES [?]:

Cc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)C[NH+]4CCC(CC4)C

InChi [?]:

InChI=1/C20H25N9O2/c1-13-3-5-15(6-4-13)11-22-24-20(30)17-16(12-28-9-7-14(2)8-10-28)29(27-23-17)19-18(21)25-31-26-19/h3-6,11,14H,7-10,12H2,1-2H3,(H2,21,25)(H,24,30)/p+1

InChi Info:

AuxInfo=1/1/N:1,31,3,7,4,6,27,29,26,30,8,24,2,28,5,14,13,19,18,11,23,9,17,10,20,22,16,25,15,12,21/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCCNNCOCCNNNCCNONNCN+CCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;d13;s14;s15;s13d16;s15;s18;d19;s20;d18s21;s19;s14;s24;s25;s26;s27;s28;s25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₆N₉O₂₊
All Atoms:	57
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	-15.4131
Area:	638.4
Solvation:	-31.3731
Coulombic:	-15.6425

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.48
H-Bond Donors:	4
H-Bond Acceptors:	5
XLogP:	3.94
LogP (Chemaxon):	2.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value