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Chemical ID: 5567537
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
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Experimental Annotations
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Descriptor Annotations
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