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Chemical ID: 5153688
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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