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1214900-96-5 | 3-Bromo-1-(tetrahydro-pyran-2-yl)-1H-[1,2,4]triazole
CAS No: 1214900-96-5 Catalog No: AG01F8F1 MDL No:
Product Description
Catalog Number:
AG01F8F1
Chemical Name:
3-Bromo-1-(tetrahydro-pyran-2-yl)-1H-[1,2,4]triazole
CAS Number:
1214900-96-5
Molecular Formula:
C7H10BrN3O
Molecular Weight:
232.0778
IUPAC Name:
3-bromo-1-(oxan-2-yl)-1,2,4-triazole
InChI:
InChI=1S/C7H10BrN3O/c8-7-9-5-11(10-7)6-3-1-2-4-12-6/h5-6H,1-4H2
InChI Key:
PMOIJEIPLOFHIO-UHFFFAOYSA-N
SMILES:
Brc1ncn(n1)C1CCCCO1
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.001g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.081g/mol
Monoisotopic Mass:
231.001g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
39.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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