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837402-67-2 | 2-Butanone, 1,4-dihydroxy-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-
CAS No: 837402-67-2 Catalog No: AG0055XV MDL No:
Product Description
Catalog Number:
AG0055XV
Chemical Name:
2-Butanone, 1,4-dihydroxy-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-
CAS Number:
837402-67-2
Molecular Formula:
C8H13N3O3
Molecular Weight:
199.2071
IUPAC Name:
1,4-dihydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
InChI:
InChI=1S/C8H13N3O3/c1-8(2,3-12)6(13)7(14)11-5-9-4-10-11/h4-5,7,12,14H,3H2,1-2H3
InChI Key:
YGQAMXPMZMTIFE-UHFFFAOYSA-N
SMILES:
OCC(C(=O)C(n1ncnc1)O)(C)C
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.096g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
199.21g/mol
Monoisotopic Mass:
199.096g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
88.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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