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

C18H17Cl2N5O3 — CID 176729236

IUPAC6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione
SMILESCC(C)c1nc(Cc2c(Cl)cc(-c3n[nH]c(=O)[nH]c3=O)cc2Cl)cn(C)c1=O
InChIInChI=1S/C18H17Cl2N5O3/c1-8(2)14-17(27)25(3)7-10(21-14)6-11-12(19)4-9(5-13(11)20)15-16(26)22-18(28)24-23-15/h4-5,7-8H,6H2,1-3H3,(H2,22,24,26,28)
InChIKeyRNSFAMFPLNAWRN-UHFFFAOYSA-N
MW422.27 g/mol
LogP2.24
Rot. Bonds4

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

6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione (PubChem CID 176729236) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione
PubChem CID176729236
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione
SMILESCC(C)c1nc(Cc2c(Cl)cc(-c3n[nH]c(=O)[nH]c3=O)cc2Cl)cn(C)c1=O
InChIInChI=1S/C18H17Cl2N5O3/c1-8(2)14-17(27)25(3)7-10(21-14)6-11-12(19)4-9(5-13(11)20)15-16(26)22-18(28)24-23-15/h4-5,7-8H,6H2,1-3H3,(H2,22,24,26,28)
InChIKeyRNSFAMFPLNAWRN-UHFFFAOYSA-N
XLogP2.24
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione (CID 176729236) is 6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione is CC(C)c1nc(Cc2c(Cl)cc(-c3n[nH]c(=O)[nH]c3=O)cc2Cl)cn(C)c1=O.
What is the InChIKey of 6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is RNSFAMFPLNAWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-8(2)14-17(27)25(3)7-10(21-14)6-11-12(19)4-9(5-13(11)20)15-16(26)22-18(28)24-23-15/h4-5,7-8H,6H2,1-3H3,(H2,22,24,26,28).
What are the key properties of 6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione?
6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 422.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dichloro-4-[(4-methyl-5-oxo-6-propan-2-ylpyrazin-2-yl)methyl]phenyl]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 176729236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).