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

C21H22ClN7O3 — CID 139486454

IUPAC3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nc(N(C)C)n2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C21H22ClN7O3/c1-12-18-20(30)28(11-23-29(18)21(24-12)27(2)3)9-17-25-19(26-32-17)14-8-16(31-10-14)13-4-6-15(22)7-5-13/h4-7,11,14,16H,8-10H2,1-3H3/t14-,16+/m0/s1
InChIKeyXAPDVOAYLTUITQ-GOEBONIOSA-N
MW455.91 g/mol
LogP2.60
Rot. Bonds5

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

3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 139486454) has the molecular formula C21H22ClN7O3 and a molecular weight of 455.91 g/mol. Its IUPAC name is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID139486454
Molecular FormulaC21H22ClN7O3
Molecular Weight455.91 g/mol
Exact Mass455.15
IUPAC Name3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nc(N(C)C)n2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12
InChIInChI=1S/C21H22ClN7O3/c1-12-18-20(30)28(11-23-29(18)21(24-12)27(2)3)9-17-25-19(26-32-17)14-8-16(31-10-14)13-4-6-15(22)7-5-13/h4-7,11,14,16H,8-10H2,1-3H3/t14-,16+/m0/s1
InChIKeyXAPDVOAYLTUITQ-GOEBONIOSA-N
XLogP2.60
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one (CID 139486454) is 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one is Cc1nc(N(C)C)n2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c12.
What is the InChIKey of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is XAPDVOAYLTUITQ-GOEBONIOSA-N. The full InChI is InChI=1S/C21H22ClN7O3/c1-12-18-20(30)28(11-23-29(18)21(24-12)27(2)3)9-17-25-19(26-32-17)14-8-16(31-10-14)13-4-6-15(22)7-5-13/h4-7,11,14,16H,8-10H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one?
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 455.91 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 139486454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).