Chemical ID: 4589348

CC(C)(C)C(=O)C(n1cncn1)Oc2ccc(cc2)Cl
Chemical ID:
4589348
Name [?]:
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILES [?]:
CC(C)(C)C(=O)C(n1cncn1)Oc2ccc(cc2)Cl
InChi [?]:
InChI=1/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,16,18,15,19,11,9,17,14,5,7,2,20,10,12,8,6,13/E:(1,2,3)(4,5)(6,7)/rA:20cCCCCCOCNCNCNOCCCCCCCl/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s10;s8d11;s7;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H16ClN3O2
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:6.95388
Area:472.021
Solvation:-4.84663
Coulombic:-26.7708
Bond Count [?]
All:21
Single:15
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:293.749
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.72
LogP (Chemaxon):4.07

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue