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Chemical ID: 4679122
Chemical ID:
4679122
Name [?]:
1-(1-ethoxy-3-phenyl-prop-2-ynyl)-1,2,4-triazole
SMILES [?]:
CCOC(C#Cc1ccccc1)n2cncn2
InChi [?]:
InChI=1/C13H13N3O/c1-2-17-13(16-11-14-10-15-16)9-8-12-6-4-3-5-7-12/h3-7,10-11,13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,9,11,8,12,6,5,16,14,7,4,15,17,13,3/E:(4,5)(6,7)/rA:17cCCOCCCCCCCCCNCNCN/rB:s1;s2;s3;s4;t5;s6;s7;d8;s9;d10;d7s11;s4;s13;d14;s15;s13d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.29839 |
Area: | 447.248 |
Solvation: | -3.88282 |
Coulombic: | -20.4075 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 227.262 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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