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Chemical ID: 4132298
Chemical ID:
4132298
Name [?]:
4-allyl-3-benzylsulfanyl-5-(2-furyl)-1,2,4-triazole
SMILES [?]:
C=CCn1c(nnc1SCc2ccccc2)c3ccco3
InChi [?]:
InChI=1/C16H15N3OS/c1-2-10-19-15(14-9-6-11-20-14)17-18-16(19)21-12-13-7-4-3-5-8-13/h2-9,11H,1,10,12H2
InChi Info:
AuxInfo=1/0/N:1,2,14,13,15,19,12,16,18,3,20,10,11,17,5,8,6,7,4,21,9/E:(4,5)(7,8)/rA:21nCCCNCNNCSCCCCCCCCCCCO/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5207 |
Area: | 502.448 |
Solvation: | -2.04053 |
Coulombic: | -24.4246 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.376 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.82 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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