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Chemical ID: 5424509
Chemical ID:
5424509
Name [?]:
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-4H-1,2,4-triazole
SMILES [?]:
COc1ccc(cc1)OCCSc2[nH]cnn2
InChi [?]:
InChI=1/C11H13N3O2S/c1-15-9-2-4-10(5-3-9)16-6-7-17-11-12-8-13-14-11/h2-5,8H,6-7H2,1H3,(H,12,13,14)
InChi Info:
AuxInfo=1/1/N:1,4,8,5,7,10,11,15,3,6,13,14,16,17,2,9,12/E:(2,3)(4,5)/rA:17nCOCCCCCCOCCSCNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;d15;d13s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.225 |
Area: | 449.833 |
Solvation: | -4.02082 |
Coulombic: | -30.3543 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 251.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.38 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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