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Chemical ID: 4815615

CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN3CCCCC3)c4ccccc4

Chemical ID:

4815615

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-phenylethylideneamino)-5-(1-piperidylmethyl)triazole-4-carboxamide

SMILES [?]:

CC(=NNC(=O)c1c(n(nn1)c2c(non2)N)CN3CCCCC3)c4ccccc4

InChi [?]:

InChI=1/C19H23N9O2/c1-13(14-8-4-2-5-9-14)21-23-19(29)16-15(12-27-10-6-3-7-11-27)28(26-22-16)18-17(20)24-30-25-18/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H2,20,24)(H,23,29)

InChi Info:

AuxInfo=1/1/N:1,28,22,27,29,21,23,26,30,20,24,18,2,25,8,7,13,12,5,17,3,11,4,14,16,10,19,9,6,15/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCCNNCOCCNNNCCNONNCNCCCCCCCCCCC/rB:s1;w2;s3;s4;d5;s5;d7;s8;s9;s7d10;s9;s12;d13;s14;d12s15;s13;s8;s18;s19;s20;s21;s22;s19s23;s2;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃N₉O₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4012
Area:	629.887
Solvation:	-3.346
Coulombic:	-52.1384

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.445
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.14
LogP (Chemaxon):	1.41

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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