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Chemical ID: 4806574

CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN(C)c3ccccc3)c4ccc5ccccc5c4

Chemical ID:

4806574

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(methyl-phenyl-amino)methyl]-N-[1-(2-naphthyl)ethylideneamino]triazole-4-carboxamide

SMILES [?]:

CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN(C)c3ccccc3)c4ccc5ccccc5c4

InChi [?]:

InChI=1/C25H23N9O2/c1-16(18-13-12-17-8-6-7-9-19(17)14-18)27-29-25(35)22-21(15-33(2)20-10-4-3-5-11-20)34(32-28-22)24-23(26)30-36-31-24/h3-14H,15H2,1-2H3,(H2,26,30)(H,29,35)

InChi Info:

AuxInfo=1/1/N:1,20,24,23,25,32,33,31,34,22,26,29,28,36,18,2,30,27,35,21,8,7,13,12,5,17,3,11,4,14,16,10,19,9,6,15/E:(4,5)(10,11)/rA:36cCCNNCOCCNNNCCNONNCNCCCCCCCCCCCCCCCCC/rB:s1;w2;s3;s4;d5;s5;d7;s8;s9;s7d10;s9;s12;d13;s14;d12s15;s13;s8;s18;s19;s19;s21;d22;s23;d24;d21s25;s2;s27;d28;s29;s30;d31;s32;d33;d30s34;d27s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₉O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	13.4541
Area:	700.5
Solvation:	-4.0584
Coulombic:	-54.8921

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	481.51
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	5.71
LogP (Chemaxon):	3.84

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