Chemical ID: 4679122

CCOC(C#Cc1ccccc1)n2cncn2
Chemical ID:
4679122
Name [?]:
1-(1-ethoxy-3-phenyl-prop-2-ynyl)-1,2,4-triazole
SMILES [?]:
CCOC(C#Cc1ccccc1)n2cncn2
InChi [?]:
InChI=1/C13H13N3O/c1-2-17-13(16-11-14-10-15-16)9-8-12-6-4-3-5-7-12/h3-7,10-11,13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,9,11,8,12,6,5,16,14,7,4,15,17,13,3/E:(4,5)(6,7)/rA:17cCCOCCCCCCCCCNCNCN/rB:s1;s2;s3;s4;t5;s6;s7;d8;s9;d10;d7s11;s4;s13;d14;s15;s13d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13N3O
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:7.29839
Area:447.248
Solvation:-3.88282
Coulombic:-20.4075
Bond Count [?]
All:18
Single:12
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:227.262
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.58
LogP (Chemaxon):2.22

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