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173438-79-4 | 1,2,4-Triazin-3(2H)-one, 6-methyl-5-(2-propyn-1-ylthio)-
CAS No: 173438-79-4 Catalog No: AG001YWG MDL No:
Product Description
Catalog Number:
AG001YWG
Chemical Name:
1,2,4-Triazin-3(2H)-one, 6-methyl-5-(2-propyn-1-ylthio)-
CAS Number:
173438-79-4
Molecular Formula:
C7H7N3OS
Molecular Weight:
181.2150
IUPAC Name:
6-methyl-5-prop-2-ynylsulfanyl-2H-1,2,4-triazin-3-one
InChI:
InChI=1S/C7H7N3OS/c1-3-4-12-6-5(2)9-10-7(11)8-6/h1H,4H2,2H3,(H,8,10,11)
InChI Key:
MHKJCVDOYPDOFG-UHFFFAOYSA-N
SMILES:
Cc1n[nH]c(=O)nc1SCC#C
Properties
Complexity:
310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.031g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.213g/mol
Monoisotopic Mass:
181.031g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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