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Chemical ID: 4648037
Chemical ID:
4648037
Name [?]:
3-benzylsulfanyl-4H-1,2,4-triazole
SMILES [?]:
c1ccc(cc1)CSc2[nH]cnn2
InChi [?]:
InChI=1/C9H9N3S/c1-2-4-8(5-3-1)6-13-9-10-7-11-12-9/h1-5,7H,6H2,(H,10,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,11,4,9,10,12,13,8/E:(2,3)(4,5)/rA:13nCCCCCCCSCNCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;d9s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9N3S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.52014 |
Area: | 364.336 |
Solvation: | -1.58827 |
Coulombic: | -17.3977 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 191.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.25 |
LogP (Chemaxon): | 1.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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