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Chemical ID: 4522878

Chemical ID:

4522878

Name [?]:

1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one oxime

SMILES [?]:

CCCC(C(=NO)c1ccccc1)n2cncn2

InChi [?]:

InChI=1/C13H16N4O/c1-2-6-12(17-10-14-9-15-17)13(16-18)11-7-4-3-5-8-11/h3-5,7-10,12,18H,2,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,11,10,12,3,9,13,17,15,8,4,5,16,18,6,14,7/E:(4,5)(7,8)/rA:18cCCCCCNOCCCCCCNCNCN/rB:s1;s2;s3;s4;w5;s6;s5;s8;d9;s10;d11;d8s12;s4;s14;d15;s16;s14d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₄O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	8.36994
Area:	429.467
Solvation:	-2.36674
Coulombic:	-25.3067

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	244.292
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.76
LogP (Chemaxon):	1.94

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