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175202-35-4 | 3H-1,2,4-Triazole-3-thione, 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2,4-dihydro-4-methyl-
CAS No: 175202-35-4 Catalog No: AG0020GE MDL No:
Product Description
Catalog Number:
AG0020GE
Chemical Name:
3H-1,2,4-Triazole-3-thione, 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2,4-dihydro-4-methyl-
CAS Number:
175202-35-4
Molecular Formula:
C9H12BrN5S
Molecular Weight:
302.1941
IUPAC Name:
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C9H12BrN5S/c1-5-8(10)6(2)15(13-5)4-7-11-12-9(16)14(7)3/h4H2,1-3H3,(H,12,16)
InChI Key:
BUNGVTBCAWLRSV-UHFFFAOYSA-N
SMILES:
Cc1nn(c(c1Br)C)Cc1n[nH]c(=S)n1C
Properties
Complexity:
334
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
302.194g/mol
Monoisotopic Mass:
301g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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