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Chemical ID: 5758566
Chemical ID:
5758566
Name [?]:
ethyl 2-(2H-1,2,4-triazol-3-yl)acetate
SMILES [?]:
CCOC(=O)Cc1[nH]ncn1
InChi [?]:
InChI=1/C6H9N3O2/c1-2-11-6(10)3-5-7-4-8-9-5/h4H,2-3H2,1H3,(H,7,8,9)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,7,4,11,9,8,5,3/rA:11nCCOCOCCNNCN/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;d7s10;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H9N3O2 |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.00081 |
Area: | 324.583 |
Solvation: | -3.11376 |
Coulombic: | -30.8141 |
Bond Count [?]
All: | 11 |
Single: | 8 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 155.155 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.12 |
LogP (Chemaxon): | 0.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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