ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4124492

C1CCC(CC1)C=NNC(=O)c2c(nnn2c3c(non3)N)CN4CCCCC4

Chemical ID:

4124492

Name [?]:

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

SMILES [?]:

C1CCC(CC1)C=NNC(=O)c2c(nnn2c3c(non3)N)CN4CCCCC4

InChi [?]:

InChI=1/C18H27N9O2/c19-16-17(24-29-23-16)27-15(14(21-25-27)12-26-9-5-2-6-10-26)18(28)22-20-11-13-7-3-1-4-8-13/h11,13H,1-10,12H2,(H2,19,23)(H,22,28)

InChi Info:

AuxInfo=1/1/N:1,27,2,6,26,28,3,5,25,29,7,23,4,13,12,18,17,10,22,8,14,9,19,21,15,24,16,11,20/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCNNCOCCNNNCCNONNCNCCCCC/rB:s1;s2;s3;s4;s1s5;s4;w7;s8;s9;d10;s10;d12;s13;d14;s12s15;s16;s17;d18;s19;d17s20;s18;s13;s23;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₇N₉O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3106
Area:	597.487
Solvation:	-3.62652
Coulombic:	-50.2386

Bond Count [?]

All:	32
Single:	26
Double:	6
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.466
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.53
LogP (Chemaxon):	1.1

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value