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Chemical ID: 5259092
Chemical ID:
5259092
Name [?]:
4-(phenoxymethyl)-3H-triazole
SMILES [?]:
c1ccc(cc1)OCc2cnn[nH]2
InChi [?]:
InChI=1/C9H9N3O/c1-2-4-9(5-3-1)13-7-8-6-10-12-11-8/h1-6H,7H2,(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,8,9,4,11,13,12,7/E:(2,3)(4,5)/rA:13nCCCCCCOCCCNNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N3O |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.89105 |
Area: | 346.339 |
Solvation: | -2.76744 |
Coulombic: | -16.3854 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 175.187 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.42 |
LogP (Chemaxon): | 1.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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