Chemical ID: 4132298

C=CCn1c(nnc1SCc2ccccc2)c3ccco3
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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