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Chemical ID: 6157009
Chemical ID:
6157009
Name [?]:
2-benzylsulfanyl-N-(1,2,4-triazol-4-yl)acetamide
SMILES [?]:
c1ccc(cc1)CSCC(=O)Nn2cnnc2
InChi [?]:
InChI=1/C11H12N4OS/c16-11(14-15-8-12-13-9-15)7-17-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,9,14,17,4,10,15,16,12,13,11,8/E:(2,3)(4,5)(8,9)(12,13)/rA:17nCCCCCCCSCCONNCNNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;d14;s15;s13d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12N4OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.14935 |
Area: | 443.493 |
Solvation: | -3.93796 |
Coulombic: | -24.7205 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 248.305 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.24 |
LogP (Chemaxon): | -0.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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