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Home Other Building Blocks 1H-1,2,4-Triazole, 5-[[(4-methylphenyl)methyl]thio]-

1H-1,2,4-Triazole, 5-[[(4-methylphenyl)methyl]thio]-

CAS No.:
302804-66-6
Catalog Number:
AG002ZGW
Molecular Formula:
C10H11N3S
Molecular Weight:
205.2794
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Product Description
Catalog Number:
AG002ZGW
Chemical Name:
1H-1,2,4-Triazole, 5-[[(4-methylphenyl)methyl]thio]-
CAS Number:
302804-66-6
Molecular Formula:
C10H11N3S
Molecular Weight:
205.2794
MDL Number:
MFCD01568301
IUPAC Name:
5-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
InChI:
InChI=1S/C10H11N3S/c1-8-2-4-9(5-3-8)6-14-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChI Key:
HOZZBLHTOQAIBU-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)CSc1ncn[nH]1
Properties
Complexity:
169  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.067g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
205.279g/mol
Monoisotopic Mass:
205.067g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Literature
Title Journal
Synthesis and antimycobacterial activity of 1,2,4-triazole 3-benzylsulfanyl derivatives. Farmaco (Societa chimica italiana : 1989) 20040401
Properties