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161888-39-7 | 5H-Tetrazol-5-one, 1,2-dihydro-1-(2-methylphenyl)-
CAS No: 161888-39-7 Catalog No: AG001VYV MDL No:
Product Description
Catalog Number:
AG001VYV
Chemical Name:
5H-Tetrazol-5-one, 1,2-dihydro-1-(2-methylphenyl)-
CAS Number:
161888-39-7
Molecular Formula:
C8H8N4O
Molecular Weight:
176.1753
IUPAC Name:
4-(2-methylphenyl)-1H-tetrazol-5-one
InChI:
InChI=1S/C8H8N4O/c1-6-4-2-3-5-7(6)12-8(13)9-10-11-12/h2-5H,1H3,(H,9,11,13)
InChI Key:
ODNNDAIPKSYBAT-UHFFFAOYSA-N
SMILES:
Cc1ccccc1n1[nH]nnc1=O
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.07g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.179g/mol
Monoisotopic Mass:
176.07g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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