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306936-78-7 | 1,2,4-Triazolidin-3-one, 4-(2-methylbutyl)-5-thioxo-
CAS No: 306936-78-7 Catalog No: AG0030X9 MDL No:MFCD00278574
Product Description
Catalog Number:
AG0030X9
Chemical Name:
1,2,4-Triazolidin-3-one, 4-(2-methylbutyl)-5-thioxo-
CAS Number:
306936-78-7
Molecular Formula:
C7H13N3OS
Molecular Weight:
187.2626
MDL Number:
MFCD00278574
IUPAC Name:
4-(2-methylbutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
InChI:
InChI=1S/C7H13N3OS/c1-3-5(2)4-10-6(11)8-9-7(10)12/h5H,3-4H2,1-2H3,(H,8,11)(H,9,12)
InChI Key:
AKGVWZSXUPKWRF-UHFFFAOYSA-N
SMILES:
CCC(Cn1c(=O)[nH][nH]c1=S)C
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.078g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
187.261g/mol
Monoisotopic Mass:
187.078g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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