7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one

C19H18BrClN6O3 — CID 155883551

IUPAC7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nc(Br)n2c1C(=O)N(Cc1nc([C@@H]3CO[C@@H](c4ccc(Cl)cc4)C3)no1)CN2
InChIInChI=1S/C19H18BrClN6O3/c1-10-16-18(28)26(9-22-27(16)19(20)23-10)7-15-24-17(25-30-15)12-6-14(29-8-12)11-2-4-13(21)5-3-11/h2-5,12,14,22H,6-9H2,1H3/t12-,14+/m0/s1
InChIKeyHGNQULHOWJLTCX-GXTWGEPZSA-N
MW493.75 g/mol
LogP3.39
Rot. Bonds4

About 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one

7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 155883551) has the molecular formula C19H18BrClN6O3 and a molecular weight of 493.75 g/mol. Its IUPAC name is 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID155883551
Molecular FormulaC19H18BrClN6O3
Molecular Weight493.75 g/mol
Exact Mass492.03
IUPAC Name7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nc(Br)n2c1C(=O)N(Cc1nc([C@@H]3CO[C@@H](c4ccc(Cl)cc4)C3)no1)CN2
InChIInChI=1S/C19H18BrClN6O3/c1-10-16-18(28)26(9-22-27(16)19(20)23-10)7-15-24-17(25-30-15)12-6-14(29-8-12)11-2-4-13(21)5-3-11/h2-5,12,14,22H,6-9H2,1H3/t12-,14+/m0/s1
InChIKeyHGNQULHOWJLTCX-GXTWGEPZSA-N
XLogP3.39
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.75
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one (CID 155883551) is 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one is Cc1nc(Br)n2c1C(=O)N(Cc1nc([C@@H]3CO[C@@H](c4ccc(Cl)cc4)C3)no1)CN2.
What is the InChIKey of 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is HGNQULHOWJLTCX-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H18BrClN6O3/c1-10-16-18(28)26(9-22-27(16)19(20)23-10)7-15-24-17(25-30-15)12-6-14(29-8-12)11-2-4-13(21)5-3-11/h2-5,12,14,22H,6-9H2,1H3/t12-,14+/m0/s1.
What are the key properties of 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?
7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 493.75 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 155883551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).