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86126-27-4 | 3-(4-methylphenyl)tetrahydro-1h,7h-pyrazolo[1,2-a][1,2,5]triazepine-1,5(2h)-dione
CAS No: 86126-27-4 Catalog No: AG004TWZ MDL No:
Product Description
Catalog Number:
AG004TWZ
Chemical Name:
3-(4-methylphenyl)tetrahydro-1h,7h-pyrazolo[1,2-a][1,2,5]triazepine-1,5(2h)-dione
CAS Number:
86126-27-4
Molecular Formula:
C14H17N3O2
Molecular Weight:
259.3037
IUPAC Name:
3-(4-methylphenyl)-4,7,8,9-tetrahydro-2H-pyrazolo[1,2-a][1,2,5]triazepine-1,5-dione
InChI:
InChI=1S/C14H17N3O2/c1-11-3-5-12(6-4-11)15-9-13(18)16-7-2-8-17(16)14(19)10-15/h3-6H,2,7-10H2,1H3
InChI Key:
UYJFZMNKAVOSNS-UHFFFAOYSA-N
SMILES:
O=C1CN(CC(=O)N2N1CCC2)c1ccc(cc1)C
UNII:
4ZAC78ZN9Z
NSC Number:
340339
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.132g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.309g/mol
Monoisotopic Mass:
259.132g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
43.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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