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Chemical ID: 5303338

CCc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN(C)C4CCCCC4

Chemical ID:

5303338

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN(C)C4CCCCC4

InChi [?]:

InChI=1/C22H29N9O2/c1-3-15-9-11-16(12-10-15)13-24-26-22(32)19-18(14-30(2)17-7-5-4-6-8-17)31(29-25-19)21-20(23)27-33-28-21/h9-13,17H,3-8,14H2,1-2H3,(H2,23,27)(H,26,32)

InChi Info:

AuxInfo=1/1/N:1,27,2,31,30,32,29,33,4,8,5,7,9,25,3,6,28,15,14,20,19,12,24,10,18,11,21,23,17,26,16,13,22/E:(5,6)(7,8)(9,10)(11,12)/rA:33cCCCCCCCCCNNCOCCNNNCCNONNCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;d14;s15;s16;s14d17;s16;s19;d20;s21;d19s22;s20;s15;s25;s26;s26;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₉N₉O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.5125
Area:	673.912
Solvation:	-3.33527
Coulombic:	-52.9254

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.525
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	4.86
LogP (Chemaxon):	3.5

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