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Home Other Building Blocks 4-ISOPROPYL-5-MERCAPTO-4H-1,2,4-TRIAZOL-3-OL

4-ISOPROPYL-5-MERCAPTO-4H-1,2,4-TRIAZOL-3-OL

CAS No.:
53065-47-7
Catalog Number:
AG00D85D
Molecular Formula:
C5H9N3OS
Molecular Weight:
159.2095
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Product Description
Catalog Number:
AG00D85D
Chemical Name:
4-ISOPROPYL-5-MERCAPTO-4H-1,2,4-TRIAZOL-3-OL
CAS Number:
53065-47-7
Molecular Formula:
C5H9N3OS
Molecular Weight:
159.2095
MDL Number:
MFCD00068125
IUPAC Name:
4-propan-2-yl-5-sulfanylidene-1,2,4-triazolidin-3-one
InChI:
InChI=1S/C5H9N3OS/c1-3(2)8-4(9)6-7-5(8)10/h3H,1-2H3,(H,6,9)(H,7,10)
InChI Key:
PHDLLTVRFGQCDQ-UHFFFAOYSA-N
SMILES:
CC(n1c(O)nnc1S)C
Properties
Complexity:
180  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.047g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
159.207g/mol
Monoisotopic Mass:
159.047g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties