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

C15H13Cl2N5O4 — CID 175942280

IUPAC2-[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
SMILESCC(C)n1nc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)oc1=O
InChIInChI=1S/C15H13Cl2N5O4/c1-7(2)21-15(25)26-13(20-21)5-9-10(16)3-8(4-11(9)17)22-14(24)19-12(23)6-18-22/h3-4,6-7H,5H2,1-2H3,(H,19,23,24)
InChIKeyRIMSKMCIYCKQFH-UHFFFAOYSA-N
MW398.21 g/mol
LogP1.55
Rot. Bonds4

About 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

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 (PubChem CID 175942280) has the molecular formula C15H13Cl2N5O4 and a molecular weight of 398.21 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]-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]-1,2,4-triazine-3,5-dione
PubChem CID175942280
Molecular FormulaC15H13Cl2N5O4
Molecular Weight398.21 g/mol
Exact Mass397.03
IUPAC Name2-[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
SMILESCC(C)n1nc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)oc1=O
InChIInChI=1S/C15H13Cl2N5O4/c1-7(2)21-15(25)26-13(20-21)5-9-10(16)3-8(4-11(9)17)22-14(24)19-12(23)6-18-22/h3-4,6-7H,5H2,1-2H3,(H,19,23,24)
InChIKeyRIMSKMCIYCKQFH-UHFFFAOYSA-N
XLogP1.55
TPSA115.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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]-6-[dideuterio(hydroxy)methyl]-1,2,4-triazine-3,5-dione
CID 175942290
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-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione
CID 12569259
5-[[2,6-dichloro-4-(2H-tetrazol-5-ylmethylamino)phenyl]methyl]-3-propan-2-yl-1,3,4-oxadiazol-2-one
CID 175506024
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
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfonyl]phenyl]-1,2,4-triazine-3,5-dione
CID 15981278
2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 12661535
2-(3-chloro-5-methyl-4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazine-3,5-dione
CID 12661481
(2R)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
CID 76959723
2-(4-chloro-2,3,5,6-tetradeuteriophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
CID 86566431
2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide
CID 12661539
2-[4-[1-chloro-2-(4-chlorophenyl)propan-2-yl]phenyl]-1,2,4-triazine-3,5-dione
CID 174446774

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]-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]-1,2,4-triazine-3,5-dione (CID 175942280) is 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.
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]-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]-1,2,4-triazine-3,5-dione is CC(C)n1nc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)oc1=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]-1,2,4-triazine-3,5-dione?
The InChIKey is RIMSKMCIYCKQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O4/c1-7(2)21-15(25)26-13(20-21)5-9-10(16)3-8(4-11(9)17)22-14(24)19-12(23)6-18-22/h3-4,6-7H,5H2,1-2H3,(H,19,23,24).
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]-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]-1,2,4-triazine-3,5-dione has a molecular weight of 398.21 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 175942280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).