3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione

C16H17ClN5O4+ — CID 177129694

IUPAC3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione
SMILES[2H]C([2H])(c1noc(Cn2c(=O)n(C)c[n+](C)c2=O)n1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN5O4/c1-20-9-21(2)16(25)22(15(20)24)8-14-18-13(19-26-14)7-12(23)10-3-5-11(17)6-4-10/h3-6,9,12,23H,7-8H2,1-2H3/q+1/t12-/m1/s1/i7D2
InChIKeyGYKBXCWRHTYEJB-YDYFSBEESA-N
MW380.81 g/mol
LogP-0.27
Rot. Bonds5

About 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione

3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione (PubChem CID 177129694) has the molecular formula C16H17ClN5O4+ and a molecular weight of 380.81 g/mol. Its IUPAC name is 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione
PubChem CID177129694
Molecular FormulaC16H17ClN5O4+
Molecular Weight380.81 g/mol
Exact Mass380.11
IUPAC Name3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione
SMILES[2H]C([2H])(c1noc(Cn2c(=O)n(C)c[n+](C)c2=O)n1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN5O4/c1-20-9-21(2)16(25)22(15(20)24)8-14-18-13(19-26-14)7-12(23)10-3-5-11(17)6-4-10/h3-6,9,12,23H,7-8H2,1-2H3/q+1/t12-/m1/s1/i7D2
InChIKeyGYKBXCWRHTYEJB-YDYFSBEESA-N
XLogP-0.27
TPSA107.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione?
The IUPAC name of 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione (CID 177129694) is 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione.
What is the SMILES notation for 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione?
The canonical SMILES for 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione is [2H]C([2H])(c1noc(Cn2c(=O)n(C)c[n+](C)c2=O)n1)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione?
The InChIKey is GYKBXCWRHTYEJB-YDYFSBEESA-N. The full InChI is InChI=1S/C16H17ClN5O4/c1-20-9-21(2)16(25)22(15(20)24)8-14-18-13(19-26-14)7-12(23)10-3-5-11(17)6-4-10/h3-6,9,12,23H,7-8H2,1-2H3/q+1/t12-/m1/s1/i7D2.
What are the key properties of 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione?
3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione has a molecular weight of 380.81 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione is sourced from PubChem (CID 177129694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).