2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione

C16H15Cl2N5O5 — CID 175942290

IUPAC2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione
SMILES[2H]C([2H])(O)c1nn(-c2cc(Cl)c(Cc3nn(C(C)C)c(=O)o3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15Cl2N5O5/c1-7(2)22-16(27)28-13(21-22)5-9-10(17)3-8(4-11(9)18)23-15(26)19-14(25)12(6-24)20-23/h3-4,7,24H,5-6H2,1-2H3,(H,19,25,26)/i6D2
InChIKeyIODVBFQJJAXPDW-NCYHJHSESA-N
MW430.24 g/mol
LogP1.04
Rot. Bonds5

About 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 175942290) has the molecular formula C16H15Cl2N5O5 and a molecular weight of 430.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione
PubChem CID175942290
Molecular FormulaC16H15Cl2N5O5
Molecular Weight430.24 g/mol
Exact Mass429.06
IUPAC Name2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione
SMILES[2H]C([2H])(O)c1nn(-c2cc(Cl)c(Cc3nn(C(C)C)c(=O)o3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C16H15Cl2N5O5/c1-7(2)22-16(27)28-13(21-22)5-9-10(17)3-8(4-11(9)18)23-15(26)19-14(25)12(6-24)20-23/h3-4,7,24H,5-6H2,1-2H3,(H,19,25,26)/i6D2
InChIKeyIODVBFQJJAXPDW-NCYHJHSESA-N
XLogP1.04
TPSA136.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
CID 175942280
6-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-2-(fluoromethyl)-1,2,4-triazine-3,5-dione
CID 175942299
5-[[2,6-dichloro-4-(2H-tetrazol-5-ylmethylamino)phenyl]methyl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
CID 175506024
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981240
(2Z)-4-[4-[6-(aminomethyl)-3,5-dioxo-1,2,4-triazin-2-yl]-2,6-dichlorophenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide
CID 155720231
(2Z)-4-[2,6-dichloro-4-[6-[(dimethylamino)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-N-methyl-2-propan-2-ylpenta-2,4-dienamide;propane
CID 155720447
butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
CID 175697464
2-[3,5-dichloro-4-[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)ethyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 167274623
2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
CID 169021711
2-(3,5-dichloro-4-methoxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
CID 166847894
2-[3,5-dichloro-4-[(6-propan-2-yl-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-4-yl)oxy]phenyl]-6-(methylsulfanylmethyl)-1,2,4-triazine-3,5-dione
CID 155276816
2-[3,5-dichloro-4-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 162137288

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione (CID 175942290) is 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione is [2H]C([2H])(O)c1nn(-c2cc(Cl)c(Cc3nn(C(C)C)c(=O)o3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is IODVBFQJJAXPDW-NCYHJHSESA-N. The full InChI is InChI=1S/C16H15Cl2N5O5/c1-7(2)22-16(27)28-13(21-22)5-9-10(17)3-8(4-11(9)18)23-15(26)19-14(25)12(6-24)20-23/h3-4,7,24H,5-6H2,1-2H3,(H,19,25,26)/i6D2.
What are the key properties of 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 430.24 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]phenyl]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 175942290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).