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85562-85-2 | 3H-1,2,4-Triazol-3-one, 4-cyclohexyl-2,4-dihydro-5-(phenylmethyl)-
CAS No: 85562-85-2 Catalog No: AG004UH1 MDL No:
Product Description
Catalog Number:
AG004UH1
Chemical Name:
3H-1,2,4-Triazol-3-one, 4-cyclohexyl-2,4-dihydro-5-(phenylmethyl)-
CAS Number:
85562-85-2
Molecular Formula:
C15H19N3O
Molecular Weight:
257.3309
IUPAC Name:
3-benzyl-4-cyclohexyl-1H-1,2,4-triazol-5-one
InChI:
InChI=1S/C15H19N3O/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,17,19)
InChI Key:
KHCROZLEBKVDRR-UHFFFAOYSA-N
SMILES:
O=c1[nH]nc(n1C1CCCCC1)Cc1ccccc1
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.153g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
257.337g/mol
Monoisotopic Mass:
257.153g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
44.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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