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Chemical ID: 4746462
Chemical ID:
4746462
Name [?]:
1-(5-methylisoxazol-3-yl)-3-(5-methylisoxazol-4-yl)-1,2,4-triazole
SMILES [?]:
Cc1cc(no1)n2cnc(n2)c3cnoc3C
InChi [?]:
InChI=1/C10H9N5O2/c1-6-3-9(14-16-6)15-5-11-10(13-15)8-4-12-17-7(8)2/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,3,13,8,2,16,12,4,10,9,14,11,5,7,6,15/rA:17nCCCCNONCNCNCCNOCC/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;s7d10;s10;s12;d13;s14;d12s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9N5O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9154 |
Area: | 409.905 |
Solvation: | -3.33222 |
Coulombic: | -16.9781 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 231.211 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.73 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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