1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one

C17H20Cl2N4O3 — CID 46891389

IUPAC1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one
SMILESCOC[C@@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC)cc2Cl)c1=O
InChIInChI=1S/C17H20Cl2N4O3/c1-9-20-16(21-15-12(18)6-11(26-3)7-13(15)19)17(24)23(22-9)14(8-25-2)10-4-5-10/h6-7,10,14H,4-5,8H2,1-3H3,(H,20,21,22)/t14-/m0/s1
InChIKeyWCBRMLZBDAHZFP-AWEZNQCLSA-N
MW399.28 g/mol
LogP3.60
Rot. Bonds7

About 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one

1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one (PubChem CID 46891389) has the molecular formula C17H20Cl2N4O3 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one.

Molecular Properties

Compound Name1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one
PubChem CID46891389
Molecular FormulaC17H20Cl2N4O3
Molecular Weight399.28 g/mol
Exact Mass398.09
IUPAC Name1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one
SMILESCOC[C@@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC)cc2Cl)c1=O
InChIInChI=1S/C17H20Cl2N4O3/c1-9-20-16(21-15-12(18)6-11(26-3)7-13(15)19)17(24)23(22-9)14(8-25-2)10-4-5-10/h6-7,10,14H,4-5,8H2,1-3H3,(H,20,21,22)/t14-/m0/s1
InChIKeyWCBRMLZBDAHZFP-AWEZNQCLSA-N
XLogP3.60
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one?
The IUPAC name of 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one (CID 46891389) is 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one.
What is the SMILES notation for 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one?
The canonical SMILES for 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one is COC[C@@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC)cc2Cl)c1=O.
What is the InChIKey of 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one?
The InChIKey is WCBRMLZBDAHZFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20Cl2N4O3/c1-9-20-16(21-15-12(18)6-11(26-3)7-13(15)19)17(24)23(22-9)14(8-25-2)10-4-5-10/h6-7,10,14H,4-5,8H2,1-3H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one?
1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one has a molecular weight of 399.28 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-cyclopropyl-2-methoxyethyl]-5-(2,6-dichloro-4-methoxyanilino)-3-methyl-1,2,4-triazin-6-one is sourced from PubChem (CID 46891389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).