Chemical ID: 5153688

c1ccc(cc1)CSc2[nH]nc(n2)c3ccco3
Chemical ID:
5153688
Name [?]:
3-benzylsulfanyl-5-(2-furyl)-2H-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)CSc2[nH]nc(n2)c3ccco3
InChi [?]:
InChI=1/C13H11N3OS/c1-2-5-10(6-3-1)9-18-13-14-12(15-16-13)11-7-4-8-17-11/h1-8H,9H2,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,3,5,15,17,7,4,14,12,9,13,11,10,18,8/E:(2,3)(5,6)/rA:18nCCCCCCCSCNNCNCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;d9s12;s12;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H11N3OS
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.02202
Area:454.412
Solvation:-2.33829
Coulombic:-27.3629
Bond Count [?]
All:20
Single:13
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:257.312
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:3.1
LogP (Chemaxon):3.79

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