Chemical ID: 5567537

CCOC(=O)c1c(n(nn1)Cc2ccccc2)O
Chemical ID:
5567537
Name [?]:
ethyl 1-benzyl-5-hydroxy-triazole-4-carboxylate
SMILES [?]:
CCOC(=O)c1c(n(nn1)Cc2ccccc2)O
InChi [?]:
InChI=1/C12H13N3O3/c1-2-18-12(17)10-11(16)15(14-13-10)8-9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,13,17,11,12,6,7,4,10,9,8,18,5,3/E:(4,5)(6,7)/rA:18nCCOCOCCNNNCCCCCCCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s8;s11;s12;d13;s14;d15;d12s16;s7;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13N3O3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.20873
Area:442.79
Solvation:-2.86102
Coulombic:-43.3802
Bond Count [?]
All:19
Single:13
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:247.25
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.5
LogP (Chemaxon):2.06

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